5-[(2R)-2-hydroxy-3-methylbutanoyl]-1-[(4-methoxyphenyl)methyl]-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxylic acid

• ChemBase编号: 759666
• 分子式: C20H25N3O5
• 平均质量: 387.4296
• 单一同位素质量: 387.17942092
• SMILES: c12c(nn(c1CCN(C(=O)[C@@H](C(C)C)O)C2)Cc1ccc(cc1)OC)C(=O)O
• Canonical SMILES: COc1ccc(cc1)Cn1nc(c2c1CCN(C2)C(=O)[C@@H](C(C)C)O)C(=O)O
• InChI: InChI=1S/C20H25N3O5/c1-12(2)18(24)19(25)22-9-8-16-15(11-22)17(20(26)27)21-23(16)10-13-4-6-14(28-3)7-5-13/h4-7,12,18,24H,8-11H2,1-3H3,(H,26,27)/t18-/m1/s1
• InChIKey: LRNZZEXGVCSNFT-GOSISDBHSA-N

名称和登记号

名称

• IUPAC标准名: 5-[(2R)-2-hydroxy-3-methylbutanoyl]-1-[(4-methoxyphenyl)methyl]-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxylic acid
• IUPAC传统名: 5-[(2R)-2-hydroxy-3-methylbutanoyl]-1-[(4-methoxyphenyl)methyl]-4H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxylic acid
• 别名: 5-[(2R)-2-hydroxy-3-methylbutanoyl]-1-(4-methoxybenzyl)-4,5,6,7-tetrahydro-1H-pyrazolo[4,3-c]pyridine-3-carboxylic acid

理论计算性质

JChem

• Acid pKa: 3.131672
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -0.7918368
• LogD (pH = 7.4): -1.9069549
• Log P: 1.5498316
• 摩尔折射率: 114.2245 cm^3
• 极化性: 39.238083 Å^3
• 极化表面积: 104.89 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: 1.05
• LOG S: -2.92
• 极化表面积: 104.89 Å^2
• 可自由旋转的化学键: 6