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

• ChemBase编号: 394229
• 分子式: C18H19N3O5
• 平均质量: 357.36056
• 单一同位素质量: 357.13247072
• SMILES: c12c(nn(c1CCN(C(=O)c1c3OCCc3ccc1)C2)CCO)C(=O)O
• Canonical SMILES: OCCn1nc(c2c1CCN(C2)C(=O)c1cccc2c1OCC2)C(=O)O
• InChI: InChI=1S/C18H19N3O5/c22-8-7-21-14-4-6-20(10-13(14)15(19-21)18(24)25)17(23)12-3-1-2-11-5-9-26-16(11)12/h1-3,22H,4-10H2,(H,24,25)
• InChIKey: QTMHLCFPLNVBAW-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 3.132015
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -1.9510788
• LogD (pH = 7.4): -3.0664306
• Log P: 0.39030805
• 摩尔折射率: 104.6926 cm^3
• 极化性: 34.589027 Å^3
• 极化表面积: 104.89 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: -0.6
• LOG S: -2.6
• 极化表面积: 104.89 Å^2
• 可自由旋转的化学键: 4