1-(2-methylpropyl)-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: 379933
• 分子式: C16H23N7O3
• 平均质量: 361.39892
• 单一同位素质量: 361.18623763
• SMILES: c12c(nn(c1CCN(C2)C(=O)CCCn1nnnc1)CC(C)C)C(=O)O
• Canonical SMILES: CC(Cn1nc(c2c1CCN(C2)C(=O)CCCn1cnnn1)C(=O)O)C
• InChI: InChI=1S/C16H23N7O3/c1-11(2)8-23-13-5-7-21(9-12(13)15(18-23)16(25)26)14(24)4-3-6-22-10-17-19-20-22/h10-11H,3-9H2,1-2H3,(H,25,26)
• InChIKey: XDFJLQIWSKMLNJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(2-methylpropyl)-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-(2-methylpropyl)-5-[4-(1,2,3,4-tetrazol-1-yl)butanoyl]-4H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxylic acid
• 别名: 1-isobutyl-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: 3.1322334
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): -2.1732
• LogD (pH = 7.4): -3.2886775
• Log P: 0.16803622
• 摩尔折射率: 118.1311 cm^3
• 极化性: 34.933804 Å^3
• 极化表面积: 119.03 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 1
• Log P: 0.17
• LOG S: -3.29
• 极化表面积: 119.03 Å^2
• 可自由旋转的化学键: 7