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

• ChemBase编号: 741238
• 分子式: C19H23N3O4
• 平均质量: 357.40362
• 单一同位素质量: 357.16885623
• SMILES: c12c(nn(c1CCN(C2)C(=O)CCCc1ccc(cc1)OC)C)C(=O)O
• Canonical SMILES: COc1ccc(cc1)CCCC(=O)N1CCc2c(C1)c(nn2C)C(=O)O
• InChI: InChI=1S/C19H23N3O4/c1-21-16-10-11-22(12-15(16)18(20-21)19(24)25)17(23)5-3-4-13-6-8-14(26-2)9-7-13/h6-9H,3-5,10-12H2,1-2H3,(H,24,25)
• InChIKey: YUOCVBBHPIYYOJ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 3.1326437
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.43104854
• LogD (pH = 7.4): -1.5468291
• Log P: 1.9098243
• 摩尔折射率: 108.3441 cm^3
• 极化性: 36.75197 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: 1.58
• LOG S: -3.15
• 极化表面积: 84.66 Å^2
• 可自由旋转的化学键: 6