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

• ChemBase编号: 610736
• 分子式: C21H20N4O3
• 平均质量: 376.4085
• 单一同位素质量: 376.15354052
• SMILES: c12c(nn(c1CCN(C(=O)c1c(c3ccccc3)ccnc1C)C2)C)C(=O)O
• Canonical SMILES: O=C(c1c(C)nccc1c1ccccc1)N1CCc2c(C1)c(nn2C)C(=O)O
• InChI: InChI=1S/C21H20N4O3/c1-13-18(15(8-10-22-13)14-6-4-3-5-7-14)20(26)25-11-9-17-16(12-25)19(21(27)28)23-24(17)2/h3-8,10H,9,11-12H2,1-2H3,(H,27,28)
• InChIKey: GUKWJOMWTIFSTB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-methyl-5-(2-methyl-4-phenylpyridine-3-carbonyl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxylic acid
• IUPAC传统名: 1-methyl-5-(2-methyl-4-phenylpyridine-3-carbonyl)-4H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxylic acid
• 别名: 1-methyl-5-[(2-methyl-4-phenylpyridin-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: 3.126187
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.32602122
• LogD (pH = 7.4): -1.6140192
• Log P: 0.26685944
• 摩尔折射率: 116.1983 cm^3
• 极化性: 40.269627 Å^3
• 极化表面积: 88.32 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 0.6
• LOG S: -2.46
• 极化表面积: 88.32 Å^2
• 可自由旋转的化学键: 3