ChemSpider 2D Image | CDPPB | C23H16N4O

CDPPB

  • Molecular FormulaC23H16N4O
  • Average mass364.399 Da
  • Monoisotopic mass364.132416 Da
  • ChemSpider ID9420491

More details:






Validated by Experts, Validated by Users, Non-Validated, Removed by Users

3-Cyan-N-(1,3-diphenyl-1H-pyrazol-5-yl)benzamid [German] [ACD/IUPAC Name]
3-Cyano-N-(1,3-diphenyl-1H-pyrazol-5-yl)benzamide [ACD/IUPAC Name]
3-Cyano-N-(1,3-diphényl-1H-pyrazol-5-yl)benzamide [French] [ACD/IUPAC Name]
781652-57-1 [RN]
Benzamide, 3-cyano-N-(1,3-diphenyl-1H-pyrazol-5-yl)- [ACD/Index Name]
CDPPB [Wiki]
1-(tert-butoxycarbonyl)piperazine-2-carboxylic acid
3-Cyano-N-(1,3-diphenyl-1H-pyrazol-5-yl)benzamide
3-Cyano-N-(2,5-diphenyl-2H-pyrazol-3-yl)-benzamide
3-cyano-N-(2,5-diphenylpyrazol-3-yl)benzamide
More...

Validated by Experts, Validated by Users, Non-Validated, Removed by Users

CCRIS 4693 [DBID]
  • Experimental Physico-chemical Properties
  • Miscellaneous
    • Appearance:

      Not Available Novochemy [NC-15384]
    • Safety:

      20/21/22 Novochemy [NC-15384]
      20/21/36/37/39 Novochemy [NC-15384]
      GHS07; GHS09 Novochemy [NC-15384]
      H332; H403 Novochemy [NC-15384]
      Manufactured and sold under license from Merck & Co., Inc. for use solely for preclinical research purposes (ie: not for administration to or other use in humans) Tocris Bioscience 3235
      P301+P310; P337+P313 Novochemy [NC-15384]
      R52/53 Novochemy [NC-15384]
      Warning Novochemy [NC-15384]
    • Bio Activity:

      7-TM Receptors Tocris Bioscience 3235
      Biochemicals & small molecules/Agonists & activators Hello Bio HB0175
      Brain penetrant, selective positive allosteric modulator at the mGlu5 receptor (EC50 values are 10 and 20 nM for human and rat receptors respectively). Antipsychotic; reverses amphetamine-induced loco motor activity and amphetamine-induced deficits in prepulse inhibition in rats. Tocris Bioscience 3235
      Brain penetrant, selective positive allosteric modulator at the mGlu5 receptor (EC50 values are 10 and 20 nM for human and rat receptors respectively). Antipsychotic; reverses amphetamine-induced locomotor activity and amphetamine-induced deficits in prepulse inhibition in rats. Tocris Bioscience 3235
      CDPPB is a selective mGlu<sub>5</sub> receptor positive allosteric modulator (EC<sub>50</sub> = 27 nM for human mGlu<sub>5</sub> receptor). It shows anti-psychotic and cognitive enhancing actions. CDPPB is blood-brain barrier permeable. Hello Bio HB0175
      Glutamate (Metabotropic) Group I Receptors Tocris Bioscience 3235
      Glutamate (Metabotropic) Receptors Tocris Bioscience 3235
      Positive allosteric modulator at mGlu5 Tocris Bioscience 3235
      Receptors & Transporters/G protein coupled receptors/Metabotropic glutamate/Group I (mGlu<sub>5</sub>, mGlu<sub>1</sub>) Hello Bio HB0175
      Selective mGlu<sub>5</sub> positive allosteric modulator Hello Bio HB0175

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.2±0.1 g/cm3
Boiling Point: 523.3±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.4 mmHg at 25°C
Enthalpy of Vaporization: 79.7±3.0 kJ/mol
Flash Point: 270.3±28.7 °C
Index of Refraction: 1.655
Molar Refractivity: 111.2±0.5 cm3
#H bond acceptors: 5
#H bond donors: 1
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 0
ACD/LogP: 4.97
ACD/LogD (pH 5.5): 4.18
ACD/BCF (pH 5.5): 890.94
ACD/KOC (pH 5.5): 4498.84
ACD/LogD (pH 7.4): 4.18
ACD/BCF (pH 7.4): 890.93
ACD/KOC (pH 7.4): 4498.79
Polar Surface Area: 71 Å2
Polarizability: 44.1±0.5 10-24cm3
Surface Tension: 51.1±7.0 dyne/cm
Molar Volume: 302.9±7.0 cm3

Predicted data is generated using the US Environmental Protection Agency’s EPISuite™

                        
 Log Octanol-Water Partition Coef (SRC):
    Log Kow (KOWWIN v1.67 estimate) =  3.84

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  610.84  (Adapted Stein & Brown method)
    Melting Pt (deg C):  264.38  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  9.14E-014  (Modified Grain method)
    Subcooled liquid VP: 3.84E-011 mm Hg (25 deg C, Mod-Grain method)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  1.445
       log Kow used: 3.84 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.05507 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Neutral Organics

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.26E-018  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.033E-014 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.84  (KowWin est)
  Log Kaw used:  -16.034  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  19.874
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.3474
   Biowin2 (Non-Linear Model)     :   0.9998
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3013  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4720  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0504
   Biowin6 (MITI Non-Linear Model):   0.0062
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.7269
 Ready Biodegradability Prediction:   NO

Hydrocarbon Biodegradation (BioHCwin v1.01):
    Structure incompatible with current estimation method!

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  5.12E-009 Pa (3.84E-011 mm Hg)
  Log Koa (Koawin est  ): 19.874
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  586 
       Octanol/air (Koa) model:  1.84E+007 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1 
       Mackay model           :  1 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 200.0000 E-12 cm3/molecule-sec
      Half-Life =     0.053 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.642 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 1 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.844E+004
      Log Koc:  4.266 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
    Rate constants can NOT be estimated for this structure!

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 2.257 (BCF = 180.8)
       log Kow used: 3.84 (estimated)

 Volatilization from Water:
    Henry LC:  2.26E-018 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 4.945E+014  hours   (2.061E+013 days)
    Half-Life from Model Lake : 5.395E+015  hours   (2.248E+014 days)

 Removal In Wastewater Treatment:
    Total removal:              23.33  percent
    Total biodegradation:        0.27  percent
    Total sludge adsorption:    23.06  percent
    Total to Air:                0.00  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       6.96e-007       1.28         1000       
   Water     11.1            900          1000       
   Soil      87              1.8e+003     1000       
   Sediment  1.81            8.1e+003     0          
     Persistence Time: 1.87e+003 hr




                    

Click to predict properties on the Chemicalize site






Advertisement