5-(3-methoxypropanoyl)-1-(pyridin-2-ylmethyl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxylic acid

• ChemBase编号: 618874
• 分子式: C17H20N4O4
• 平均质量: 344.3651
• 单一同位素质量: 344.14845514
• SMILES: c12c(nn(c1CCN(C2)C(=O)CCOC)Cc1ncccc1)C(=O)O
• Canonical SMILES: COCCC(=O)N1CCc2c(C1)c(nn2Cc1ccccn1)C(=O)O
• InChI: InChI=1S/C17H20N4O4/c1-25-9-6-15(22)20-8-5-14-13(11-20)16(17(23)24)19-21(14)10-12-4-2-3-7-18-12/h2-4,7H,5-6,8-11H2,1H3,(H,23,24)
• InChIKey: QSXKHTAUQPIZBT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-(3-methoxypropanoyl)-1-(pyridin-2-ylmethyl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxylic acid
• IUPAC传统名: 5-(3-methoxypropanoyl)-1-(pyridin-2-ylmethyl)-4H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxylic acid
• 别名: 5-(3-methoxypropanoyl)-1-(pyridin-2-ylmethyl)-4,5,6,7-tetrahydro-1H-pyrazolo[4,3-c]pyridine-3-carboxylic acid

理论计算性质

JChem

• Acid pKa: 3.0839627
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -2.1824908
• LogD (pH = 7.4): -3.4170508
• Log P: -1.4048054
• 摩尔折射率: 101.0433 cm^3
• 极化性: 34.074326 Å^3
• 极化表面积: 97.55 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: -0.83
• LOG S: -1.01
• 极化表面积: 97.55 Å^2
• 可自由旋转的化学键: 6