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

• ChemBase编号: 530747
• 分子式: C22H22N4O4
• 平均质量: 406.43448
• 单一同位素质量: 406.1641052
• SMILES: c12c(nn(c1CCN(C2)C(=O)c1ccncc1)CCc1ccc(cc1)OC)C(=O)O
• Canonical SMILES: COc1ccc(cc1)CCn1nc(c2c1CCN(C2)C(=O)c1ccncc1)C(=O)O
• InChI: InChI=1S/C22H22N4O4/c1-30-17-4-2-15(3-5-17)8-13-26-19-9-12-25(14-18(19)20(24-26)22(28)29)21(27)16-6-10-23-11-7-16/h2-7,10-11H,8-9,12-14H2,1H3,(H,28,29)
• InChIKey: CJKFEUKHIPEMRM-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 2.9300396
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -0.46815398
• LogD (pH = 7.4): -1.6139213
• Log P: 1.2056313
• 摩尔折射率: 122.3014 cm^3
• 极化性: 41.47308 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: 0.59
• LOG S: -2.67
• 极化表面积: 97.55 Å^2
• 可自由旋转的化学键: 6