ChemSpider 2D Image | Nalpha-(4-{[1-(3,4-Dichlorophenyl)-4-[2-(methylsulfanyl)ethyl]-3-(3-pyridinyl)-1H-pyrazol-5-yl]oxy}butanoyl)-L-phenylalaninamide | C30H31Cl2N5O3S

Nα-(4-{[1-(3,4-Dichlorophenyl)-4-[2-(methylsulfanyl)ethyl]-3-(3-pyridinyl)-1H-pyrazol-5-yl]oxy}butanoyl)-L-phenylalaninamide

  • Molecular FormulaC30H31Cl2N5O3S
  • Average mass612.570 Da
  • Monoisotopic mass611.152466 Da
  • ChemSpider ID10122969

  • defined stereocentres - 1 of 1 defined stereocentres

More details:

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

Benzenepropanamide, α-[[4-[[1-(3,4-dichlorophenyl)-4-[2-(methylthio)ethyl]-3-(3-pyridinyl)-1H-pyrazol-5-yl]oxy]-1-oxobutyl]amino]-, (αS)- [ACD/Index Name]
Nα-(4-{[1-(3,4-Dichlorophenyl)-4-[2-(methylsulfanyl)ethyl]-3-(3-pyridinyl)-1H-pyrazol-5-yl]oxy}butanoyl)-L-phenylalaninamide [ACD/IUPAC Name]
Nα-(4-{[1-(3,4-Dichlorophényl)-4-[2-(méthylsulfanyl)éthyl]-3-(3-pyridinyl)-1H-pyrazol-5-yl]oxy}butanoyl)-L-phénylalaninamide [French] [ACD/IUPAC Name]
Nα-(4-{[1-(3,4-Dichlorphenyl)-4-[2-(methylsulfanyl)ethyl]-3-(3-pyridinyl)-1H-pyrazol-5-yl]oxy}butanoyl)-L-phenylalaninamid [German] [ACD/IUPAC Name]
(S)-N-(1-amino-1-oxo-3-phenylpropan-2-yl)-4-(1-(3,4-dichlorophenyl)-4-(2-(methylthio)ethyl)-3-(pyridin-3-yl)-1H-pyrazol-5-yloxy)butanamide
892654-56-7 [RN]
GGTI-DU40

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

Density: 1.3±0.1 g/cm3
Boiling Point: 881.1±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.3 mmHg at 25°C
Enthalpy of Vaporization: 128.1±3.0 kJ/mol
Flash Point: 486.7±34.3 °C
Index of Refraction: 1.647
Molar Refractivity: 165.6±0.5 cm3
#H bond acceptors: 8
#H bond donors: 3
#Freely Rotating Bonds: 14
#Rule of 5 Violations: 2
ACD/LogP: 5.37
ACD/LogD (pH 5.5): 5.34
ACD/BCF (pH 5.5): 6779.76
ACD/KOC (pH 5.5): 19209.98
ACD/LogD (pH 7.4): 5.35
ACD/BCF (pH 7.4): 6804.06
ACD/KOC (pH 7.4): 19278.84
Polar Surface Area: 137 Å2
Polarizability: 65.6±0.5 10-24cm3
Surface Tension: 52.1±7.0 dyne/cm
Molar Volume: 455.6±7.0 cm3

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