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

• ChemBase编号: 735825
• 分子式: C19H23N3O5
• 平均质量: 373.40302
• 单一同位素质量: 373.16377085
• SMILES: c12c(nn(c1CCN(C(=O)c1c(ccc(c1)OC)O)C2)CC(C)C)C(=O)O
• Canonical SMILES: COc1ccc(c(c1)C(=O)N1CCc2c(C1)c(nn2CC(C)C)C(=O)O)O
• InChI: InChI=1S/C19H23N3O5/c1-11(2)9-22-15-6-7-21(10-14(15)17(20-22)19(25)26)18(24)13-8-12(27-3)4-5-16(13)23/h4-5,8,11,23H,6-7,9-10H2,1-3H3,(H,25,26)
• InChIKey: HSSFVKZKPJVVJH-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 3.1321816
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 0.28967234
• LogD (pH = 7.4): -0.8517066
• Log P: 2.6312594
• 摩尔折射率: 110.8158 cm^3
• 极化性: 37.18741 Å^3
• 极化表面积: 104.89 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 2
• Log P: 1.64
• LOG S: -2.74
• 极化表面积: 104.89 Å^2
• 可自由旋转的化学键: 5