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

• ChemBase编号: 398004
• 分子式: C21H27N3O4
• 平均质量: 385.45678
• 单一同位素质量: 385.20015636
• SMILES: c12c(nn(c1CCN(C2)C(=O)C(CC)C)CCc1ccc(cc1)OC)C(=O)O
• Canonical SMILES: CCC(C(=O)N1CCc2c(C1)c(nn2CCc1ccc(cc1)OC)C(=O)O)C
• InChI: InChI=1S/C21H27N3O4/c1-4-14(2)20(25)23-11-10-18-17(13-23)19(21(26)27)22-24(18)12-9-15-5-7-16(28-3)8-6-15/h5-8,14H,4,9-13H2,1-3H3,(H,26,27)
• InChIKey: ZFJQKBRXBNHIFS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[2-(4-methoxyphenyl)ethyl]-5-(2-methylbutanoyl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxylic acid
• IUPAC传统名: 1-[2-(4-methoxyphenyl)ethyl]-5-(2-methylbutanoyl)-4H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxylic acid
• 别名: 1-[2-(4-methoxyphenyl)ethyl]-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: 3.1322272
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.5463299
• LogD (pH = 7.4): -0.5691424
• Log P: 2.8875723
• 摩尔折射率: 117.5902 cm^3
• 极化性: 40.345985 Å^3
• 极化表面积: 84.66 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: 1
• Log P: 2.56
• LOG S: -4.2
• 极化表面积: 84.66 Å^2
• 可自由旋转的化学键: 7