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

• ChemBase编号: 719422
• 分子式: C19H19N3O5
• 平均质量: 369.37126
• 单一同位素质量: 369.13247072
• SMILES: c12c(nn(c1CCN(C(=O)c1oc3c(c1C)ccc(c3)OC)C2)C)C(=O)O
• Canonical SMILES: COc1ccc2c(c1)oc(c2C)C(=O)N1CCc2c(C1)c(nn2C)C(=O)O
• InChI: InChI=1S/C19H19N3O5/c1-10-12-5-4-11(26-3)8-15(12)27-17(10)18(23)22-7-6-14-13(9-22)16(19(24)25)20-21(14)2/h4-5,8H,6-7,9H2,1-3H3,(H,24,25)
• InChIKey: GAMAHZHBKYCTNK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-(6-methoxy-3-methyl-1-benzofuran-2-carbonyl)-1-methyl-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxylic acid
• IUPAC传统名: 5-(6-methoxy-3-methyl-1-benzofuran-2-carbonyl)-1-methyl-4H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxylic acid
• 别名: 5-[(6-methoxy-3-methyl-1-benzofuran-2-yl)carbonyl]-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: 3.1321716
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.70781296
• LogD (pH = 7.4): -1.8235875
• Log P: 1.6330675
• 摩尔折射率: 108.8505 cm^3
• 极化性: 37.171787 Å^3
• 极化表面积: 97.8 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 0.14
• LOG S: -3.32
• 极化表面积: 97.8 Å^2
• 可自由旋转的化学键: 3