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

• ChemBase编号: 330074
• 分子式: C16H24N4O4
• 平均质量: 336.38616
• 单一同位素质量: 336.17975527
• SMILES: c12c(nn(c1CCN(C(=O)C1N(C)CCCC1)C2)CCO)C(=O)O
• Canonical SMILES: OCCn1nc(c2c1CCN(C2)C(=O)C1CCCCN1C)C(=O)O
• InChI: InChI=1S/C16H24N4O4/c1-18-6-3-2-4-13(18)15(22)19-7-5-12-11(10-19)14(16(23)24)17-20(12)8-9-21/h13,21H,2-10H2,1H3,(H,23,24)
• InChIKey: GLGQDRZWWPRUQF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(2-hydroxyethyl)-5-(1-methylpiperidine-2-carbonyl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxylic acid
• IUPAC传统名: 1-(2-hydroxyethyl)-5-(1-methylpiperidine-2-carbonyl)-4H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxylic acid
• 别名: 1-(2-hydroxyethyl)-5-[(1-methylpiperidin-2-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: 3.047742
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -3.1207612
• LogD (pH = 7.4): -3.2514
• Log P: -3.1220555
• 摩尔折射率: 99.5656 cm^3
• 极化性: 33.481003 Å^3
• 极化表面积: 98.9 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: -0.86
• LOG S: -2.23
• 极化表面积: 98.9 Å^2
• 可自由旋转的化学键: 4