ChemSpider 2D Image | SR48527 | C29H29ClN4O5

SR48527

  • Molecular FormulaC29H29ClN4O5
  • Average mass549.017 Da
  • Monoisotopic mass548.182678 Da
  • ChemSpider ID8091148

  • defined stereocentres - 1 of 1 defined stereocentres

More details:

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

(2S)-({[1-(7-Chlor-4-chinolinyl)-5-(2,6-dimethoxyphenyl)-1H-pyrazol-3-yl]carbonyl}amino)(cyclohexyl)essigsäure [German] [ACD/IUPAC Name]
(2S)-({[1-(7-Chloro-4-quinolinyl)-5-(2,6-dimethoxyphenyl)-1H-pyrazol-3-yl]carbonyl}amino)(cyclohexyl)acetic acid [ACD/IUPAC Name]
Acide (2S)-({[1-(7-chloro-4-quinoléinyl)-5-(2,6-diméthoxyphényl)-1H-pyrazol-3-yl]carbonyl}amino)(cyclohexyl)acétique [French] [ACD/IUPAC Name]
Cyclohexaneacetic acid, α-[[[1-(7-chloro-4-quinolinyl)-5-(2,6-dimethoxyphenyl)-1H-pyrazol-3-yl]carbonyl]amino]-, (αS)- [ACD/Index Name]
SR48527
(2S)-({[1-(7-chloroquinolin-4-yl)-5-(2,6-dimethoxyphenyl)-1H-pyrazol-3-yl]carbonyl}amino)(cyclohexyl)ethanoic acid
(2S)-2-(1-(7-chloroquinolin-4-yl)-5-(2,6-dimethoxyphenyl)-1H-pyrazole-3-carboxamido)-2-cyclohexylacetic acid
(2S)-2-[[1-(7-chloroquinolin-4-yl)-5-(2,6-dimethoxyphenyl)pyrazole-3-carbonyl]amino]-2-cyclohexylacetic acid
156579-04-3 [RN]
https://www.ebi.ac.uk/chembl/compoundreportcard/CHEMBL461604/
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Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

Density: 1.4±0.1 g/cm3
Boiling Point: 750.9±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.6 mmHg at 25°C
Enthalpy of Vaporization: 114.8±3.0 kJ/mol
Flash Point: 407.9±32.9 °C
Index of Refraction: 1.665
Molar Refractivity: 146.1±0.5 cm3
#H bond acceptors: 9
#H bond donors: 2
#Freely Rotating Bonds: 8
#Rule of 5 Violations: 1
ACD/LogP: 4.40
ACD/LogD (pH 5.5): 2.04
ACD/BCF (pH 5.5): 6.17
ACD/KOC (pH 5.5): 30.35
ACD/LogD (pH 7.4): 0.64
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.23
Polar Surface Area: 116 Å2
Polarizability: 57.9±0.5 10-24cm3
Surface Tension: 53.2±7.0 dyne/cm
Molar Volume: 393.4±7.0 cm3

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