5-(3-fluoro-4-methoxybenzoyl)-2-phenyl-1H,4H,5H,6H,7H-imidazo[4,5-c]pyridine

• ChemBase编号: 480286
• 分子式: C20H18FN3O2
• 平均质量: 351.3742232
• 单一同位素质量: 351.13830505
• SMILES: n1c2c([nH]c1c1ccccc1)CCN(C(=O)c1cc(c(cc1)OC)F)C2
• Canonical SMILES: COc1ccc(cc1F)C(=O)N1CCc2c(C1)nc([nH]2)c1ccccc1
• InChI: InChI=1S/C20H18FN3O2/c1-26-18-8-7-14(11-15(18)21)20(25)24-10-9-16-17(12-24)23-19(22-16)13-5-3-2-4-6-13/h2-8,11H,9-10,12H2,1H3,(H,22,23)
• InChIKey: JKWZNUZWENQITD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-(3-fluoro-4-methoxybenzoyl)-2-phenyl-1H,4H,5H,6H,7H-imidazo[4,5-c]pyridine
• IUPAC传统名: 5-(3-fluoro-4-methoxybenzoyl)-2-phenyl-1H,4H,6H,7H-imidazo[4,5-c]pyridine
• 别名: 5-(3-fluoro-4-methoxybenzoyl)-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: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.4640815
• LogD (pH = 7.4): 2.69568
• Log P: 2.6997023
• 摩尔折射率: 107.0537 cm^3
• 极化性: 36.79885 Å^3
• 极化表面积: 58.22 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: 3
• 质子供体: 1
• Log P: 2.71
• LOG S: -4.08
• 极化表面积: 58.22 Å^2
• 可自由旋转的化学键: 3