5-[3-(2H-1,3-benzodioxol-5-yl)propanoyl]-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepine-2-carboxylic acid

• ChemBase编号: 327250
• 分子式: C18H19N3O5
• 平均质量: 357.36056
• 单一同位素质量: 357.13247072
• SMILES: c1(nn2c(c1)CN(C(=O)CCc1cc3c(OCO3)cc1)CCC2)C(=O)O
• Canonical SMILES: O=C(N1CCCn2c(C1)cc(n2)C(=O)O)CCc1ccc2c(c1)OCO2
• InChI: InChI=1S/C18H19N3O5/c22-17(5-3-12-2-4-15-16(8-12)26-11-25-15)20-6-1-7-21-13(10-20)9-14(19-21)18(23)24/h2,4,8-9H,1,3,5-7,10-11H2,(H,23,24)
• InChIKey: AZUBORPGIOVJHN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-[3-(2H-1,3-benzodioxol-5-yl)propanoyl]-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepine-2-carboxylic acid
• IUPAC传统名: 5-[3-(2H-1,3-benzodioxol-5-yl)propanoyl]-4H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepine-2-carboxylic acid
• 别名: 5-[3-(1,3-benzodioxol-5-yl)propanoyl]-5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepine-2-carboxylic acid

理论计算性质

JChem

• 极化性: 34.997387 Å^3
• 极化表面积: 93.89 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true
• Acid pKa: 3.1646314
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -0.9872321
• LogD (pH = 7.4): -2.1280851
• Log P: 1.3234081
• 摩尔折射率: 102.5232 cm^3

Provided by Chembridge

• 极化表面积: 93.89 Å^2
• 可自由旋转的化学键: 4
• 质子受体: 6
• 质子供体: 1
• Log P: 0.47
• LOG S: -2.21