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

• ChemBase编号: 494413
• 分子式: C20H23N3O4
• 平均质量: 369.41432
• 单一同位素质量: 369.16885623
• SMILES: c12c(nn(c1CCN(C2)C(=O)CC1c2c(CC1)cccc2)CCO)C(=O)O
• Canonical SMILES: OCCn1nc(c2c1CCN(C2)C(=O)CC1CCc2c1cccc2)C(=O)O
• InChI: InChI=1S/C20H23N3O4/c24-10-9-23-17-7-8-22(12-16(17)19(21-23)20(26)27)18(25)11-14-6-5-13-3-1-2-4-15(13)14/h1-4,14,24H,5-12H2,(H,26,27)
• InChIKey: TXKNLBJFRMYAJL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-[2-(2,3-dihydro-1H-inden-1-yl)acetyl]-1-(2-hydroxyethyl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxylic acid
• IUPAC传统名: 5-[2-(2,3-dihydro-1H-inden-1-yl)acetyl]-1-(2-hydroxyethyl)-4H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxylic acid
• 别名: 5-(2,3-dihydro-1H-inden-1-ylacetyl)-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: 3.1320465
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -1.0718387
• LogD (pH = 7.4): -2.1871977
• Log P: 1.2695395
• 摩尔折射率: 111.3598 cm^3
• 极化性: 37.737583 Å^3
• 极化表面积: 95.66 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 1.11
• LOG S: -2.84
• 极化表面积: 95.66 Å^2
• 可自由旋转的化学键: 5