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

• ChemBase编号: 465130
• 分子式: C20H25N3O5
• 平均质量: 387.4296
• 单一同位素质量: 387.17942092
• SMILES: c12c(nn(c1CCN(C2)C(=O)CCOC)CCc1ccc(cc1)OC)C(=O)O
• Canonical SMILES: COCCC(=O)N1CCc2c(C1)c(nn2CCc1ccc(cc1)OC)C(=O)O
• InChI: InChI=1S/C20H25N3O5/c1-27-12-9-18(24)22-10-8-17-16(13-22)19(20(25)26)21-23(17)11-7-14-3-5-15(28-2)6-4-14/h3-6H,7-13H2,1-2H3,(H,25,26)
• InChIKey: XBSDNXQWJFAAOI-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 3.132188
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -1.0788695
• LogD (pH = 7.4): -2.194342
• Log P: 1.2623726
• 摩尔折射率: 114.9406 cm^3
• 极化性: 39.234962 Å^3
• 极化表面积: 93.89 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 1.16
• LOG S: -3.02
• 极化表面积: 93.89 Å^2
• 可自由旋转的化学键: 8