ChemSpider 2D Image | 3-(4-{[3-(1-Methyl-7-oxo-3-propyl-4,7-dihydro-1H-pyrazolo[4,3-d]pyrimidin-5-yl)-4-propoxyphenyl]sulfonyl}-1-piperazinyl)propanoic acid | C25H34N6O6S

3-(4-{[3-(1-Methyl-7-oxo-3-propyl-4,7-dihydro-1H-pyrazolo[4,3-d]pyrimidin-5-yl)-4-propoxyphenyl]sulfonyl}-1-piperazinyl)propanoic acid

  • Molecular FormulaC25H34N6O6S
  • Average mass546.639 Da
  • Monoisotopic mass546.226074 Da
  • ChemSpider ID8478088

More details:

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

1-Piperazinepropanoic acid, 4-[[3-(4,7-dihydro-1-methyl-7-oxo-3-propyl-1H-pyrazolo[4,3-d]pyrimidin-5-yl)-4-propoxyphenyl]sulfonyl]- [ACD/Index Name]
3-(4-{[3-(1-Methyl-7-oxo-3-propyl-4,7-dihydro-1H-pyrazolo[4,3-d]pyrimidin-5-yl)-4-propoxyphenyl]sulfonyl}-1-piperazinyl)propanoic acid [ACD/IUPAC Name]
3-(4-{[3-(1-Methyl-7-oxo-3-propyl-4,7-dihydro-1H-pyrazolo[4,3-d]pyrimidin-5-yl)-4-propoxyphenyl]sulfonyl}-1-piperazinyl)propansäure [German] [ACD/IUPAC Name]
Acide 3-(4-{[3-(1-méthyl-7-oxo-3-propyl-4,7-dihydro-1H-pyrazolo[4,3-d]pyrimidin-5-yl)-4-propoxyphényl]sulfonyl}-1-pipérazinyl)propanoïque [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: 776.1±70.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.8 mmHg at 25°C
Enthalpy of Vaporization: 118.5±3.0 kJ/mol
Flash Point: 423.2±35.7 °C
Index of Refraction: 1.662
Molar Refractivity: 141.7±0.5 cm3
#H bond acceptors: 12
#H bond donors: 2
#Freely Rotating Bonds: 11
#Rule of 5 Violations: 2
ACD/LogP: 2.61
ACD/LogD (pH 5.5): -0.06
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 2.15
ACD/LogD (pH 7.4): -0.30
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.22
Polar Surface Area: 155 Å2
Polarizability: 56.2±0.5 10-24cm3
Surface Tension: 58.1±7.0 dyne/cm
Molar Volume: 382.9±7.0 cm3

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