5-[2-(4-chlorophenyl)-1H,4H,5H,6H,7H-imidazo[4,5-c]pyridine-5-carbonyl]-2-methylpyridine

• ChemBase编号: 671056
• 分子式: C19H17ClN4O
• 平均质量: 352.81748
• 单一同位素质量: 352.10908886
• SMILES: n1c2c([nH]c1c1ccc(cc1)Cl)CCN(C(=O)c1cnc(cc1)C)C2
• Canonical SMILES: Clc1ccc(cc1)c1[nH]c2c(n1)CN(CC2)C(=O)c1ccc(nc1)C
• InChI: InChI=1S/C19H17ClN4O/c1-12-2-3-14(10-21-12)19(25)24-9-8-16-17(11-24)23-18(22-16)13-4-6-15(20)7-5-13/h2-7,10H,8-9,11H2,1H3,(H,22,23)
• InChIKey: UOUCEWIDXGUCAZ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.7367325
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.9685667
• LogD (pH = 7.4): 2.2280266
• Log P: 2.232414
• 摩尔折射率: 107.6135 cm^3
• 极化性: 37.357464 Å^3
• 极化表面积: 61.88 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 1.67
• LOG S: -3.2
• 极化表面积: 61.88 Å^2
• 可自由旋转的化学键: 2