ChemSpider 2D Image | 3-{4-[3,7-Dioxo-1-(tetrahydro-2H-thiopyran-4-yl)-2,3,4,6,7,8-hexahydro-1H-pyrazolo[3,4-e][1,4]thiazepin-4-yl]-3,5-dimethyl-1H-pyrazol-1-yl}propanoic acid | C19H25N5O4S2

3-{4-[3,7-Dioxo-1-(tetrahydro-2H-thiopyran-4-yl)-2,3,4,6,7,8-hexahydro-1H-pyrazolo[3,4-e][1,4]thiazepin-4-yl]-3,5-dimethyl-1H-pyrazol-1-yl}propanoic acid

  • Molecular FormulaC19H25N5O4S2
  • Average mass451.563 Da
  • Monoisotopic mass451.134796 Da
  • ChemSpider ID32080874

More details:

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

1H-Pyrazole-1-propanoic acid, 4-[2,3,4,6,7,8-hexahydro-3,7-dioxo-1-(tetrahydro-2H-thiopyran-4-yl)-1H-pyrazolo[3,4-e][1,4]thiazepin-4-yl]-3,5-dimethyl- [ACD/Index Name]
3-{4-[3,7-Dioxo-1-(tetrahydro-2H-thiopyran-4-yl)-2,3,4,6,7,8-hexahydro-1H-pyrazolo[3,4-e][1,4]thiazepin-4-yl]-3,5-dimethyl-1H-pyrazol-1-yl}propanoic acid [ACD/IUPAC Name]
3-{4-[3,7-Dioxo-1-(tetrahydro-2H-thiopyran-4-yl)-2,3,4,6,7,8-hexahydro-1H-pyrazolo[3,4-e][1,4]thiazepin-4-yl]-3,5-dimethyl-1H-pyrazol-1-yl}propansäure [German] [ACD/IUPAC Name]
Acide 3-{4-[3,7-dioxo-1-(tétrahydro-2H-thiopyrane-4-yl)-2,3,4,6,7,8-hexahydro-1H-pyrazolo[3,4-e][1,4]thiazépin-4-yl]-3,5-diméthyl-1H-pyrazol-1-yl}propanoïque [French] [ACD/IUPAC Name]
1574494-25-9 [RN]
3-[4-[3,7-dioxo-1-(thian-4-yl)-4,8-dihydro-2H-pyrazolo[3,4-e][1,4]thiazepin-4-yl]-3,5-dimethylpyrazol-1-yl]propanoic acid

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

    Density: 1.6±0.1 g/cm3
    Boiling Point:
    Vapour Pressure:
    Enthalpy of Vaporization:
    Flash Point:
    Index of Refraction: 1.777
    Molar Refractivity: 115.6±0.5 cm3
    #H bond acceptors: 9
    #H bond donors: 3
    #Freely Rotating Bonds: 5
    #Rule of 5 Violations: 0
    ACD/LogP: 1.63
    ACD/LogD (pH 5.5): 0.09
    ACD/BCF (pH 5.5): 1.00
    ACD/KOC (pH 5.5): 7.04
    ACD/LogD (pH 7.4): -1.71
    ACD/BCF (pH 7.4): 1.00
    ACD/KOC (pH 7.4): 1.00
    Polar Surface Area: 171 Å2
    Polarizability: 45.8±0.5 10-24cm3
    Surface Tension: 71.3±7.0 dyne/cm
    Molar Volume: 276.3±7.0 cm3

    Click to predict properties on the Chemicalize site


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