1-methyl-5-[4-(1H-1,2,3,4-tetrazol-1-yl)butanoyl]-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxylic acid

• ChemBase编号: 639775
• 分子式: C13H17N7O3
• 平均质量: 319.31918
• 单一同位素质量: 319.13928744
• SMILES: c12c(nn(c1CCN(C2)C(=O)CCCn1nnnc1)C)C(=O)O
• Canonical SMILES: O=C(N1CCc2c(C1)c(nn2C)C(=O)O)CCCn1cnnn1
• InChI: InChI=1S/C13H17N7O3/c1-18-10-4-6-19(7-9(10)12(15-18)13(22)23)11(21)3-2-5-20-8-14-16-17-20/h8H,2-7H2,1H3,(H,22,23)
• InChIKey: ZWSCMHMXCKYVBF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-methyl-5-[4-(1H-1,2,3,4-tetrazol-1-yl)butanoyl]-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxylic acid
• IUPAC传统名: 1-methyl-5-[4-(1,2,3,4-tetrazol-1-yl)butanoyl]-4H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxylic acid
• 别名: 1-methyl-5-[4-(1H-tetrazol-1-yl)butanoyl]-4,5,6,7-tetrahydro-1H-pyrazolo[4,3-c]pyridine-3-carboxylic acid

理论计算性质

JChem

• Acid pKa: 3.132672
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): -3.417138
• LogD (pH = 7.4): -4.53292
• Log P: -1.076267
• 摩尔折射率: 104.3869 cm^3
• 极化性: 29.472675 Å^3
• 极化表面积: 119.03 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 1
• Log P: -1.24
• LOG S: -1.78
• 极化表面积: 119.03 Å^2
• 可自由旋转的化学键: 5