3-[2-(4-chlorophenyl)-1H,4H,5H,6H,7H-imidazo[4,5-c]pyridine-5-carbonyl]phenol

• ChemBase编号: 453852
• 分子式: C19H16ClN3O2
• 平均质量: 353.80224
• 单一同位素质量: 353.09310445
• SMILES: n1c2c([nH]c1c1ccc(cc1)Cl)CCN(C(=O)c1cc(O)ccc1)C2
• Canonical SMILES: Clc1ccc(cc1)c1nc2c([nH]1)CCN(C2)C(=O)c1cccc(c1)O
• InChI: InChI=1S/C19H16ClN3O2/c20-14-6-4-12(5-7-14)18-21-16-8-9-23(11-17(16)22-18)19(25)13-2-1-3-15(24)10-13/h1-7,10,24H,8-9,11H2,(H,21,22)
• InChIKey: RKSUIVQABYMDAS-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 8.8165655
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.7796538
• LogD (pH = 7.4): 2.994925
• Log P: 3.015151
• 摩尔折射率: 107.1598 cm^3
• 极化性: 37.095848 Å^3
• 极化表面积: 69.22 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: 2
• Log P: 2.03
• LOG S: -2.93
• 极化表面积: 69.22 Å^2
• 可自由旋转的化学键: 2