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

• ChemBase编号: 651867
• 分子式: C23H24N4O4
• 平均质量: 420.46106
• 单一同位素质量: 420.17975527
• SMILES: c12c(nn(c1CCN(C2)C(=O)c1cnc(cc1)C)CCc1ccc(cc1)OC)C(=O)O
• Canonical SMILES: COc1ccc(cc1)CCn1nc(c2c1CCN(C2)C(=O)c1ccc(nc1)C)C(=O)O
• InChI: InChI=1S/C23H24N4O4/c1-15-3-6-17(13-24-15)22(28)26-11-10-20-19(14-26)21(23(29)30)25-27(20)12-9-16-4-7-18(31-2)8-5-16/h3-8,13H,9-12,14H2,1-2H3,(H,29,30)
• InChIKey: GURYSSGSVKCVSI-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 3.1066036
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -0.2814707
• LogD (pH = 7.4): -1.4672536
• Log P: 0.6878168
• 摩尔折射率: 126.8929 cm^3
• 极化性: 43.23378 Å^3
• 极化表面积: 97.55 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: 6
• 质子供体: 1
• Log P: 1.15
• LOG S: -3.25
• 极化表面积: 97.55 Å^2
• 可自由旋转的化学键: 6