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

• ChemBase编号: 688883
• 分子式: C21H23N5O4
• 平均质量: 409.43842
• 单一同位素质量: 409.17500424
• SMILES: c12c(nn(c1CCN(C(=O)c1c(nc[nH]1)C)C2)CCc1ccc(cc1)OC)C(=O)O
• Canonical SMILES: COc1ccc(cc1)CCn1nc(c2c1CCN(C2)C(=O)c1[nH]cnc1C)C(=O)O
• InChI: InChI=1S/C21H23N5O4/c1-13-18(23-12-22-13)20(27)25-9-8-17-16(11-25)19(21(28)29)24-26(17)10-7-14-3-5-15(30-2)6-4-14/h3-6,12H,7-11H2,1-2H3,(H,22,23)(H,28,29)
• InChIKey: UGFOVNRKWRSRTM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[2-(4-methoxyphenyl)ethyl]-5-(4-methyl-1H-imidazole-5-carbonyl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxylic acid
• IUPAC传统名: 1-[2-(4-methoxyphenyl)ethyl]-5-(5-methyl-3H-imidazole-4-carbonyl)-4H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxylic acid
• 别名: 1-[2-(4-methoxyphenyl)ethyl]-5-[(4-methyl-1H-imidazol-5-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: 3.1274936
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -0.75710934
• LogD (pH = 7.4): -2.2313178
• Log P: -0.22972582
• 摩尔折射率: 121.8821 cm^3
• 极化性: 40.99176 Å^3
• 极化表面积: 113.34 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: 2
• Log P: 0.88
• LOG S: -2.94
• 极化表面积: 113.34 Å^2
• 可自由旋转的化学键: 6