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

• ChemBase编号: 635093
• 分子式: C21H27N3O4
• 平均质量: 385.45678
• 单一同位素质量: 385.20015636
• SMILES: c12c(nn(c1CCN(C(=O)[C@@H](C(C)C)O)C2)CCCc1ccccc1)C(=O)O
• Canonical SMILES: CC([C@H](C(=O)N1CCc2c(C1)c(nn2CCCc1ccccc1)C(=O)O)O)C
• InChI: InChI=1S/C21H27N3O4/c1-14(2)19(25)20(26)23-12-10-17-16(13-23)18(21(27)28)22-24(17)11-6-9-15-7-4-3-5-8-15/h3-5,7-8,14,19,25H,6,9-13H2,1-2H3,(H,27,28)/t19-/m1/s1
• InChIKey: OJMZDAZOUZLKBR-LJQANCHMSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 3.1322074
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.09951127
• LogD (pH = 7.4): -1.0159796
• Log P: 2.4407327
• 摩尔折射率: 117.1173 cm^3
• 极化性: 40.29343 Å^3
• 极化表面积: 95.66 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 2.15
• LOG S: -3.85
• 极化表面积: 95.66 Å^2
• 可自由旋转的化学键: 7