5-(2-chloro-4-fluorobenzoyl)-2-phenyl-1H,4H,5H,6H,7H-imidazo[4,5-c]pyridine

• ChemBase编号: 524880
• 分子式: C19H15ClFN3O
• 平均质量: 355.7933032
• 单一同位素质量: 355.08876802
• SMILES: n1c2c([nH]c1c1ccccc1)CCN(C(=O)c1c(cc(cc1)F)Cl)C2
• Canonical SMILES: Fc1ccc(c(c1)Cl)C(=O)N1CCc2c(C1)nc([nH]2)c1ccccc1
• InChI: InChI=1S/C19H15ClFN3O/c20-15-10-13(21)6-7-14(15)19(25)24-9-8-16-17(11-24)23-18(22-16)12-4-2-1-3-5-12/h1-7,10H,8-9,11H2,(H,22,23)
• InChIKey: YGYQWIHNKFVJDD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-(2-chloro-4-fluorobenzoyl)-2-phenyl-1H,4H,5H,6H,7H-imidazo[4,5-c]pyridine
• IUPAC传统名: 5-(2-chloro-4-fluorobenzoyl)-2-phenyl-1H,4H,6H,7H-imidazo[4,5-c]pyridine
• 别名: 5-(2-chloro-4-fluorobenzoyl)-2-phenyl-4,5,6,7-tetrahydro-1H-imidazo[4,5-c]pyridine

理论计算性质

JChem

• Acid pKa: 11.739908
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 3.2257977
• LogD (pH = 7.4): 3.4573958
• Log P: 3.4614182
• 摩尔折射率: 105.3953 cm^3
• 极化性: 36.1791 Å^3
• 极化表面积: 48.99 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: 2
• 质子供体: 1
• Log P: 2.87
• LOG S: -4.25
• 极化表面积: 48.99 Å^2
• 可自由旋转的化学键: 2