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

• ChemBase编号: 863792
• 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)c1nc(ccc1)C)CCc1ccc(cc1)OC)C(=O)O
• Canonical SMILES: COc1ccc(cc1)CCn1nc(c2c1CCN(C2)C(=O)c1cccc(n1)C)C(=O)O
• InChI: InChI=1S/C23H24N4O4/c1-15-4-3-5-19(24-15)22(28)26-12-11-20-18(14-26)21(23(29)30)25-27(20)13-10-16-6-8-17(31-2)9-7-16/h3-9H,10-14H2,1-2H3,(H,29,30)
• InChIKey: MWWVARGKLGEHHC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[2-(4-methoxyphenyl)ethyl]-5-(6-methylpyridine-2-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-2-carbonyl)-4H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxylic acid
• 别名: 1-[2-(4-methoxyphenyl)ethyl]-5-[(6-methylpyridin-2-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: 3.1519868
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 0.012002217
• LogD (pH = 7.4): -1.103491
• Log P: 2.1118343
• 摩尔折射率: 126.5209 cm^3
• 极化性: 43.23882 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: 1.43
• LOG S: -3.49
• 极化表面积: 97.55 Å^2
• 可自由旋转的化学键: 6