ChemSpider 2D Image | 1-(2-{[(1S,2S)-2-(Benzyloxy)cyclohexyl]amino}-2-oxoethyl)-5-{[5-chloro-2-(cyclohexylmethoxy)phenyl]carbamoyl}-1H-pyrazole-3-carboxylic acid | C33H39ClN4O6

1-(2-{[(1S,2S)-2-(Benzyloxy)cyclohexyl]amino}-2-oxoethyl)-5-{[5-chloro-2-(cyclohexylmethoxy)phenyl]carbamoyl}-1H-pyrazole-3-carboxylic acid

  • Molecular FormulaC33H39ClN4O6
  • Average mass623.139 Da
  • Monoisotopic mass622.255798 Da
  • ChemSpider ID9752915

  • defined stereocentres - 2 of 2 defined stereocentres

More details:

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

1-(2-{[(1S,2S)-2-(Benzyloxy)cyclohexyl]amino}-2-oxoethyl)-5-{[5-chlor-2-(cyclohexylmethoxy)phenyl]carbamoyl}-1H-pyrazol-3-carbonsäure [German] [ACD/IUPAC Name]
1-(2-{[(1S,2S)-2-(Benzyloxy)cyclohexyl]amino}-2-oxoethyl)-5-{[5-chloro-2-(cyclohexylmethoxy)phenyl]carbamoyl}-1H-pyrazole-3-carboxylic acid [ACD/IUPAC Name]
1H-Pyrazole-3-carboxylic acid, 5-[[[5-chloro-2-(cyclohexylmethoxy)phenyl]amino]carbonyl]-1-[2-oxo-2-[[(1S,2S)-2-(phenylmethoxy)cyclohexyl]amino]ethyl]- [ACD/Index Name]
Acide 1-(2-{[(1S,2S)-2-(benzyloxy)cyclohexyl]amino}-2-oxoéthyl)-5-{[5-chloro-2-(cyclohexylméthoxy)phényl]carbamoyl}-1H-pyrazole-3-carboxylique [French] [ACD/IUPAC Name]

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

Density: 1.4±0.1 g/cm3
Boiling Point: 783.5±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.9 mmHg at 25°C
Enthalpy of Vaporization: 119.6±3.0 kJ/mol
Flash Point: 427.6±32.9 °C
Index of Refraction: 1.647
Molar Refractivity: 165.8±0.5 cm3
#H bond acceptors: 10
#H bond donors: 3
#Freely Rotating Bonds: 12
#Rule of 5 Violations: 3
ACD/LogP: 5.93
ACD/LogD (pH 5.5): 4.22
ACD/BCF (pH 5.5): 331.11
ACD/KOC (pH 5.5): 641.11
ACD/LogD (pH 7.4): 3.05
ACD/BCF (pH 7.4): 22.37
ACD/KOC (pH 7.4): 43.32
Polar Surface Area: 132 Å2
Polarizability: 65.7±0.5 10-24cm3
Surface Tension: 54.1±7.0 dyne/cm
Molar Volume: 456.5±7.0 cm3

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