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

• ChemBase编号: 484337
• 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)c1c3oc(cc3ccc1)C)C2)CCO)C(=O)O
• Canonical SMILES: OCCn1nc(c2c1CCN(C2)C(=O)c1cccc2c1oc(c2)C)C(=O)O
• InChI: InChI=1S/C19H19N3O5/c1-11-9-12-3-2-4-13(17(12)27-11)18(24)21-6-5-15-14(10-21)16(19(25)26)20-22(15)7-8-23/h2-4,9,23H,5-8,10H2,1H3,(H,25,26)
• InChIKey: NXVWJQSXKNRKAD-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 3.1316156
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -1.4746096
• LogD (pH = 7.4): -2.589963
• Log P: 0.8667755
• 摩尔折射率: 108.9106 cm^3
• 极化性: 37.114376 Å^3
• 极化表面积: 108.8 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 2
• Log P: 0.03
• LOG S: -3.23
• 极化表面积: 108.8 Å^2
• 可自由旋转的化学键: 4