ChemSpider 2D Image | 4-{4-[(1r,3r,5r,7r)-Adamantan-2-ylcarbamoyl]-5-(2-methyl-2-propanyl)-1H-pyrazol-1-yl}benzoic acid | C25H31N3O3

4-{4-[(1r,3r,5r,7r)-Adamantan-2-ylcarbamoyl]-5-(2-methyl-2-propanyl)-1H-pyrazol-1-yl}benzoic acid

  • Molecular FormulaC25H31N3O3
  • Average mass421.532 Da
  • Monoisotopic mass421.236542 Da
  • ChemSpider ID88298819

  • defined stereocentres - 4 of 5 defined stereocentres

More details:

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

1048668-70-7 [RN]
4-{4-[(1r,3r,5r,7r)-Adamantan-2-ylcarbamoyl]-5-(2-methyl-2-propanyl)-1H-pyrazol-1-yl}benzoesäure [German] [ACD/IUPAC Name]
4-{4-[(1r,3r,5r,7r)-Adamantan-2-ylcarbamoyl]-5-(2-methyl-2-propanyl)-1H-pyrazol-1-yl}benzoic acid [ACD/IUPAC Name]
Acide 4-{4-[(1r,3r,5r,7r)-adamantan-2-ylcarbamoyl]-5-(2-méthyl-2-propanyl)-1H-pyrazol-1-yl}benzoïque [French] [ACD/IUPAC Name]
Benzoic acid, 4-[5-(1,1-dimethylethyl)-4-[(tricyclo[3.3.1.13,7]dec-2-ylamino)carbonyl]-1H-pyrazol-1-yl]- [ACD/Index Name]
AZD8329

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

Density: 1.4±0.1 g/cm3
Boiling Point: 620.5±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.9 mmHg at 25°C
Enthalpy of Vaporization: 96.7±3.0 kJ/mol
Flash Point: 329.1±30.1 °C
Index of Refraction: 1.692
Molar Refractivity: 117.6±0.5 cm3
#H bond acceptors: 6
#H bond donors: 2
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 1
ACD/LogP: 5.44
ACD/LogD (pH 5.5): 2.71
ACD/BCF (pH 5.5): 18.01
ACD/KOC (pH 5.5): 57.68
ACD/LogD (pH 7.4): 1.98
ACD/BCF (pH 7.4): 3.32
ACD/KOC (pH 7.4): 10.63
Polar Surface Area: 84 Å2
Polarizability: 46.6±0.5 10-24cm3
Surface Tension: 53.1±7.0 dyne/cm
Molar Volume: 307.0±7.0 cm3

Click to predict properties on the Chemicalize site


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