{4-[2-(4-chlorophenyl)-1H,4H,5H,6H,7H-imidazo[4,5-c]pyridine-5-carbonyl]phenyl}methanol

• ChemBase编号: 660842
• 分子式: C20H18ClN3O2
• 平均质量: 367.82882
• 单一同位素质量: 367.10875451
• SMILES: n1c2c([nH]c1c1ccc(cc1)Cl)CCN(C(=O)c1ccc(cc1)CO)C2
• Canonical SMILES: OCc1ccc(cc1)C(=O)N1CCc2c(C1)nc([nH]2)c1ccc(cc1)Cl
• InChI: InChI=1S/C20H18ClN3O2/c21-16-7-5-14(6-8-16)19-22-17-9-10-24(11-18(17)23-19)20(26)15-3-1-13(12-25)2-4-15/h1-8,25H,9-12H2,(H,22,23)
• InChIKey: UJCIASMKYQGMEG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {4-[2-(4-chlorophenyl)-1H,4H,5H,6H,7H-imidazo[4,5-c]pyridine-5-carbonyl]phenyl}methanol
• IUPAC传统名: {4-[2-(4-chlorophenyl)-1H,4H,6H,7H-imidazo[4,5-c]pyridine-5-carbonyl]phenyl}methanol
• 别名: (4-{[2-(4-chlorophenyl)-1,4,6,7-tetrahydro-5H-imidazo[4,5-c]pyridin-5-yl]carbonyl}phenyl)methanol

理论计算性质

JChem

• Log P: 2.5513666
• 摩尔折射率: 111.9948 cm^3
• 极化性: 38.944218 Å^3
• 极化表面积: 69.22 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true
• Acid pKa: 11.736428
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.3160775
• LogD (pH = 7.4): 2.5473514

Provided by Chembridge

• Log P: 1.2
• LOG S: -2.91
• 极化表面积: 69.22 Å^2
• 可自由旋转的化学键: 3
• 质子受体: 3
• 质子供体: 2