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

• ChemBase编号: 818822
• 分子式: C20H25N3O4
• 平均质量: 371.4302
• 单一同位素质量: 371.1845063
• SMILES: c12c(nn(c1CCN(C2)C(=O)C(CC)C)Cc1cc(OC)ccc1)C(=O)O
• Canonical SMILES: CCC(C(=O)N1CCc2c(C1)c(nn2Cc1cccc(c1)OC)C(=O)O)C
• InChI: InChI=1S/C20H25N3O4/c1-4-13(2)19(24)22-9-8-17-16(12-22)18(20(25)26)21-23(17)11-14-6-5-7-15(10-14)27-3/h5-7,10,13H,4,8-9,11-12H2,1-3H3,(H,25,26)
• InChIKey: GPOFUFXBEFIXLT-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 3.1317186
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.25724334
• LogD (pH = 7.4): -0.85787404
• Log P: 2.598911
• 摩尔折射率: 112.8352 cm^3
• 极化性: 38.585255 Å^3
• 极化表面积: 84.66 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: 5
• 质子供体: 1
• Log P: 1.98
• LOG S: -3.6
• 极化表面积: 84.66 Å^2
• 可自由旋转的化学键: 6