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

• ChemBase编号: 627301
• 分子式: C21H23N5O4
• 平均质量: 409.43842
• 单一同位素质量: 409.17500424
• SMILES: c12c(nn(c1CCN(C(=O)c1cn(nc1)C)C2)CCc1ccc(cc1)OC)C(=O)O
• Canonical SMILES: COc1ccc(cc1)CCn1nc(c2c1CCN(C2)C(=O)c1cnn(c1)C)C(=O)O
• InChI: InChI=1S/C21H23N5O4/c1-24-12-15(11-22-24)20(27)25-9-8-18-17(13-25)19(21(28)29)23-26(18)10-7-14-3-5-16(30-2)6-4-14/h3-6,11-12H,7-10,13H2,1-2H3,(H,28,29)
• InChIKey: GCLVHFGLTBOLQY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[2-(4-methoxyphenyl)ethyl]-5-(1-methyl-1H-pyrazole-4-carbonyl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxylic acid
• IUPAC传统名: 1-[2-(4-methoxyphenyl)ethyl]-5-(1-methylpyrazole-4-carbonyl)-4H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxylic acid
• 别名: 1-[2-(4-methoxyphenyl)ethyl]-5-[(1-methyl-1H-pyrazol-4-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: 3.1353602
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -0.85974705
• LogD (pH = 7.4): -1.9752
• Log P: 1.4815159
• 摩尔折射率: 133.3617 cm^3
• 极化性: 40.98047 Å^3
• 极化表面积: 102.48 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: 0.22
• LOG S: -3.68
• 极化表面积: 102.48 Å^2
• 可自由旋转的化学键: 6