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

• ChemBase编号: 708457
• 分子式: C21H25N3O4
• 平均质量: 383.4409
• 单一同位素质量: 383.1845063
• SMILES: c12c(nn(c1CCN(C2)C(=O)C1CCC1)CCc1ccc(cc1)OC)C(=O)O
• Canonical SMILES: COc1ccc(cc1)CCn1nc(c2c1CCN(C2)C(=O)C1CCC1)C(=O)O
• InChI: InChI=1S/C21H25N3O4/c1-28-16-7-5-14(6-8-16)9-12-24-18-10-11-23(20(25)15-3-2-4-15)13-17(18)19(22-24)21(26)27/h5-8,15H,2-4,9-13H2,1H3,(H,26,27)
• InChIKey: YZMILPAPGSENJD-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 3.1322231
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.08260402
• LogD (pH = 7.4): -1.0328683
• Log P: 2.4238462
• 摩尔折射率: 115.788 cm^3
• 极化性: 39.62667 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: 2.08
• LOG S: -3.77
• 极化表面积: 84.66 Å^2
• 可自由旋转的化学键: 6