ChemSpider 2D Image | SR144528 | C29H34ClN3O

SR144528

  • Molecular FormulaC29H34ClN3O
  • Average mass476.053 Da
  • Monoisotopic mass475.239044 Da
  • ChemSpider ID2338975

  • defined stereocentres - 3 of 3 defined stereocentres

More details:

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

192703-06-3 [RN]
1H-Pyrazole-3-carboxamide, 5-(4-chloro-3-methylphenyl)-1-[(4-methylphenyl)methyl]-N-[(1S,2S,4R)-1,3,3-trimethylbicyclo[2.2.1]hept-2-yl]- [ACD/Index Name]
5-(4-Chlor-3-methylphenyl)-1-(4-methylbenzyl)-N-[(1S,2S,4R)-1,3,3-trimethylbicyclo[2.2.1]hept-2-yl]-1H-pyrazol-3-carboxamid [German] [ACD/IUPAC Name]
5-(4-Chloro-3-methylphenyl)-1-(4-methylbenzyl)-N-[(1S,2S,4R)-1,3,3-trimethylbicyclo[2.2.1]hept-2-yl]-1H-pyrazole-3-carboxamide [ACD/IUPAC Name]
5-(4-Chloro-3-méthylphényl)-1-(4-méthylbenzyl)-N-[(1S,2S,4R)-1,3,3-triméthylbicyclo[2.2.1]hept-2-yl]-1H-pyrazole-3-carboxamide [French] [ACD/IUPAC Name]
5-(4-chloro-3-methylphenyl)-1-[(4-methylphenyl)methyl]-N-[(1S,2S,4R)-1,3,3-trimethylbicyclo[2.2.1]hept-2-yl]-1H-pyrazole-3-carboxamide
5-(4-chloro-3-methylphenyl)-1-[(4-methylphenyl)methyl]-N-[(1S,2S,4R)-1,3,3-trimethylbicyclo[2.2.1]heptan-2-yl]-1H-pyrazole-3-carboxamide
5-(4-CHLORO-3-METHYLPHENYL)-1-[(4-METHYLPHENYL)METHYL]-N-[(1S,2S,4R)-1,3,3-TRIMETHYLBICYCLO[2.2.1]HEPTAN-2-YL]PYRAZOLE-3-CARBOXAMIDE
MFCD05662316 [MDL number]
SR144528
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

SR 144528 [DBID]
  • Experimental Physico-chemical Properties
  • Miscellaneous

    • Chemical Class:

      A secondary carboxamide resulting from the formal condensation of the carboxy group of 5-(4-chloro-3-methylphenyl)-1-(4-methylbenzyl)-1H-pyrazole-3-carboxylic acid with the amino group of (1S,2S,4R)-1 ,3,3-trimethylbicyclo[2.2.1]heptan-2-amine. A potent and selective cannabinoid receptor type 2 (CB2 receptor) inverse agonist (Ki = 0.6 nM). ChEBI CHEBI:146245

    • Bio Activity:

      7-TM Receptors Tocris Bioscience 5039
      Cannabinoid Receptors Tocris Bioscience 5039
      CB2 Receptors Tocris Bioscience 5039
      High affinity and selective CB2 inverse agonist Tocris Bioscience 5039
      High affinity and selective CB2 inverse agonist (Ki = 0.6 nM). Exhibits >700-fold selectivity for CB2 over CB1 receptors. Blocks the effects of CP 55,940 (Cat. No. 0949) on forskolin-sensitive adenylyl cyclase activity and MAPK in CHO cells expressing CB2 receptors. Also blocks CP 55,940-induced B-cell activation. Orally bioavailable. Tocris Bioscience 5039
      High affinity, selective CB2 inverse agonist Tocris Bioscience 5039

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

Density: 1.2±0.1 g/cm3
Boiling Point: 627.7±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.8 mmHg at 25°C
Enthalpy of Vaporization: 92.9±3.0 kJ/mol
Flash Point: 333.4±31.5 °C
Index of Refraction: 1.633
Molar Refractivity: 139.1±0.5 cm3
#H bond acceptors: 4
#H bond donors: 1
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 1
ACD/LogP: 7.05
ACD/LogD (pH 5.5): 6.53
ACD/BCF (pH 5.5): 54394.34
ACD/KOC (pH 5.5): 85367.12
ACD/LogD (pH 7.4): 6.53
ACD/BCF (pH 7.4): 54388.25
ACD/KOC (pH 7.4): 85357.56
Polar Surface Area: 47 Å2
Polarizability: 55.1±0.5 10-24cm3
Surface Tension: 43.5±7.0 dyne/cm
Molar Volume: 389.6±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) =  9.15

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  628.43  (Adapted Stein & Brown method)
    Melting Pt (deg C):  272.59  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.5E-014  (Modified Grain method)
    Subcooled liquid VP: 1.33E-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):  1.549e-005
       log Kow used: 9.15 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.00010446 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   9.90E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.011E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  9.15  (KowWin est)
  Log Kaw used:  -10.393  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  19.543
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.2901
   Biowin2 (Non-Linear Model)     :   0.0046
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.3124  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.7570  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.2578
   Biowin6 (MITI Non-Linear Model):   0.0004
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.8367
 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):  1.77E-009 Pa (1.33E-011 mm Hg)
  Log Koa (Koawin est  ): 19.543
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.69E+003 
       Octanol/air (Koa) model:  8.57E+006 
   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 =  46.9814 E-12 cm3/molecule-sec
      Half-Life =     0.228 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.732 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    :  1.507E+006
      Log Koc:  6.178 

 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 = 1.859 (BCF = 72.21)
       log Kow used: 9.15 (estimated)

 Volatilization from Water:
    Henry LC:  9.9E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  1.29E+009  hours   (5.377E+007 days)
    Half-Life from Model Lake : 1.408E+010  hours   (5.865E+008 days)

 Removal In Wastewater Treatment:
    Total removal:              94.03  percent
    Total biodegradation:        0.78  percent
    Total sludge adsorption:    93.26  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       0.0152          5.46         1000       
   Water     0.696           4.32e+003    1000       
   Soil      43.7            8.64e+003    1000       
   Sediment  55.6            3.89e+004    0          
     Persistence Time: 1.18e+004 hr

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