ChemSpider 2D Image | Ethyl 4-[4-(4-isobutyl-5-oxo-4,5-dihydrothieno[2,3-e][1,2,4]triazolo[4,3-a]pyrimidin-1-yl)butanoyl]-1-piperazinecarboxylate | C22H30N6O4S

Ethyl 4-[4-(4-isobutyl-5-oxo-4,5-dihydrothieno[2,3-e][1,2,4]triazolo[4,3-a]pyrimidin-1-yl)butanoyl]-1-piperazinecarboxylate

  • Molecular FormulaC22H30N6O4S
  • Average mass474.576 Da
  • Monoisotopic mass474.204926 Da
  • ChemSpider ID21898058

More details:






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

1-Piperazinecarboxylic acid, 4-[4-[4,5-dihydro-4-(2-methylpropyl)-5-oxothieno[2,3-e][1,2,4]triazolo[4,3-a]pyrimidin-1-yl]-1-oxobutyl]-, ethyl ester [ACD/Index Name]
4-[4-(4-Isobutyl-5-oxo-4,5-dihydrothiéno[2,3-e][1,2,4]triazolo[4,3-a]pyrimidin-1-yl)butanoyl]-1-pipérazinecarboxylate d'éthyle [French] [ACD/IUPAC Name]
Ethyl 4-[4-(4-isobutyl-5-oxo-4,5-dihydrothieno[2,3-e][1,2,4]triazolo[4,3-a]pyrimidin-1-yl)butanoyl]-1-piperazinecarboxylate [ACD/IUPAC Name]
Ethyl-4-[4-(4-isobutyl-5-oxo-4,5-dihydrothieno[2,3-e][1,2,4]triazolo[4,3-a]pyrimidin-1-yl)butanoyl]-1-piperazincarboxylat [German] [ACD/IUPAC Name]

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.4±0.1 g/cm3
Boiling Point: 723.6±70.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.3 mmHg at 25°C
Enthalpy of Vaporization: 105.7±3.0 kJ/mol
Flash Point: 391.4±35.7 °C
Index of Refraction: 1.681
Molar Refractivity: 126.9±0.5 cm3
#H bond acceptors: 10
#H bond donors: 0
#Freely Rotating Bonds: 8
#Rule of 5 Violations: 1
ACD/LogP: 3.42
ACD/LogD (pH 5.5): 2.75
ACD/BCF (pH 5.5): 72.59
ACD/KOC (pH 5.5): 747.19
ACD/LogD (pH 7.4): 2.75
ACD/BCF (pH 7.4): 72.71
ACD/KOC (pH 7.4): 748.45
Polar Surface Area: 129 Å2
Polarizability: 50.3±0.5 10-24cm3
Surface Tension: 57.7±7.0 dyne/cm
Molar Volume: 335.2±7.0 cm3

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