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

• ChemBase编号: 316440
• 分子式: C15H14N6O3
• 平均质量: 326.31006
• 单一同位素质量: 326.11273834
• SMILES: c12c(nn(c1CCN(C2)C(=O)c1cc2nn[nH]c2cc1)C)C(=O)O
• Canonical SMILES: O=C(c1ccc2c(c1)nn[nH]2)N1CCc2c(C1)c(nn2C)C(=O)O
• InChI: InChI=1S/C15H14N6O3/c1-20-12-4-5-21(7-9(12)13(18-20)15(23)24)14(22)8-2-3-10-11(6-8)17-19-16-10/h2-3,6H,4-5,7H2,1H3,(H,23,24)(H,16,17,19)
• InChIKey: JSIXBCUDKUCPRM-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 3.1328645
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -1.8154874
• LogD (pH = 7.4): -2.9919999
• Log P: 0.52622914
• 摩尔折射率: 96.6276 cm^3
• 极化性: 31.969198 Å^3
• 极化表面积: 117.0 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 2
• Log P: -0.69
• LOG S: -2.3
• 极化表面积: 117.0 Å^2
• 可自由旋转的化学键: 2