ChemSpider 2D Image | 1-[4-({1-[3-(Cyanomethyl)benzoyl]-4-piperidinyl}methyl)phenyl]-3-[1-(4-methylphenyl)-3-(2-methyl-2-propanyl)-1H-pyrazol-5-yl]urea | C36H40N6O2

1-[4-({1-[3-(Cyanomethyl)benzoyl]-4-piperidinyl}methyl)phenyl]-3-[1-(4-methylphenyl)-3-(2-methyl-2-propanyl)-1H-pyrazol-5-yl]urea

  • Molecular FormulaC36H40N6O2
  • Average mass588.742 Da
  • Monoisotopic mass588.321289 Da
  • ChemSpider ID9585612

More details:

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

1-[4-({1-[3-(Cyanmethyl)benzoyl]-4-piperidinyl}methyl)phenyl]-3-[1-(4-methylphenyl)-3-(2-methyl-2-propanyl)-1H-pyrazol-5-yl]harnstoff [German] [ACD/IUPAC Name]
1-[4-({1-[3-(Cyanomethyl)benzoyl]-4-piperidinyl}methyl)phenyl]-3-[1-(4-methylphenyl)-3-(2-methyl-2-propanyl)-1H-pyrazol-5-yl]urea [ACD/IUPAC Name]
1-[4-({1-[3-(Cyanométhyl)benzoyl]-4-pipéridinyl}méthyl)phényl]-3-[1-(4-méthylphényl)-3-(2-méthyl-2-propanyl)-1H-pyrazol-5-yl]urée [French] [ACD/IUPAC Name]
Urea, N-[4-[[1-[3-(cyanomethyl)benzoyl]-4-piperidinyl]methyl]phenyl]-N'-[3-(1,1-dimethylethyl)-1-(4-methylphenyl)-1H-pyrazol-5-yl]- [ACD/Index Name]

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

Density: 1.2±0.1 g/cm3
Boiling Point: 707.2±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.3 mmHg at 25°C
Enthalpy of Vaporization: 103.4±3.0 kJ/mol
Flash Point: 381.5±32.9 °C
Index of Refraction: 1.627
Molar Refractivity: 176.2±0.5 cm3
#H bond acceptors: 8
#H bond donors: 2
#Freely Rotating Bonds: 9
#Rule of 5 Violations: 2
ACD/LogP: 6.02
ACD/LogD (pH 5.5): 6.20
ACD/BCF (pH 5.5): 30425.10
ACD/KOC (pH 5.5): 56314.52
ACD/LogD (pH 7.4): 6.20
ACD/BCF (pH 7.4): 30439.74
ACD/KOC (pH 7.4): 56341.61
Polar Surface Area: 103 Å2
Polarizability: 69.9±0.5 10-24cm3
Surface Tension: 46.8±7.0 dyne/cm
Molar Volume: 497.4±7.0 cm3

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