ChemSpider 2D Image | Methyl 1-[1,3-dimethyl-2,6-dioxo-7-(2-phenylethyl)-2,3,6,7-tetrahydro-1H-purin-8-yl]-5-(4-methoxyphenyl)-1H-pyrazole-3-carboxylate | C27H26N6O5

Methyl 1-[1,3-dimethyl-2,6-dioxo-7-(2-phenylethyl)-2,3,6,7-tetrahydro-1H-purin-8-yl]-5-(4-methoxyphenyl)-1H-pyrazole-3-carboxylate

  • Molecular FormulaC27H26N6O5
  • Average mass514.532 Da
  • Monoisotopic mass514.196472 Da
  • ChemSpider ID30503975

More details:

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

1-[1,3-Diméthyl-2,6-dioxo-7-(2-phényléthyl)-2,3,6,7-tétrahydro-1H-purin-8-yl]-5-(4-méthoxyphényl)-1H-pyrazole-3-carboxylate de méthyle [French] [ACD/IUPAC Name]
1H-Pyrazole-3-carboxylic acid, 5-(4-methoxyphenyl)-1-[2,3,6,7-tetrahydro-1,3-dimethyl-2,6-dioxo-7-(2-phenylethyl)-1H-purin-8-yl]-, methyl ester [ACD/Index Name]
Methyl 1-[1,3-dimethyl-2,6-dioxo-7-(2-phenylethyl)-2,3,6,7-tetrahydro-1H-purin-8-yl]-5-(4-methoxyphenyl)-1H-pyrazole-3-carboxylate [ACD/IUPAC Name]
Methyl-1-[1,3-dimethyl-2,6-dioxo-7-(2-phenylethyl)-2,3,6,7-tetrahydro-1H-purin-8-yl]-5-(4-methoxyphenyl)-1H-pyrazol-3-carboxylat [German] [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: 761.6±70.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.6 mmHg at 25°C
Enthalpy of Vaporization: 110.9±3.0 kJ/mol
Flash Point: 414.4±35.7 °C
Index of Refraction: 1.667
Molar Refractivity: 140.8±0.5 cm3
#H bond acceptors: 11
#H bond donors: 0
#Freely Rotating Bonds: 8
#Rule of 5 Violations: 3
ACD/LogP: 5.02
ACD/LogD (pH 5.5): 4.23
ACD/BCF (pH 5.5): 963.98
ACD/KOC (pH 5.5): 4759.89
ACD/LogD (pH 7.4): 4.23
ACD/BCF (pH 7.4): 963.98
ACD/KOC (pH 7.4): 4759.89
Polar Surface Area: 112 Å2
Polarizability: 55.8±0.5 10-24cm3
Surface Tension: 53.9±7.0 dyne/cm
Molar Volume: 377.9±7.0 cm3

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