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

• ChemBase编号: 865726
• 分子式: C20H17F2N3O2
• 平均质量: 369.3646864
• 单一同位素质量: 369.12888324
• SMILES: n1c2c([nH]c1c1ccccc1)CCN(C(=O)c1c(c(ccc1OC)F)F)C2
• Canonical SMILES: COc1ccc(c(c1C(=O)N1CCc2c(C1)nc([nH]2)c1ccccc1)F)F
• InChI: InChI=1S/C20H17F2N3O2/c1-27-16-8-7-13(21)18(22)17(16)20(26)25-10-9-14-15(11-25)24-19(23-14)12-5-3-2-4-6-12/h2-8H,9-11H2,1H3,(H,23,24)
• InChIKey: NMGQWXBZFJOLQU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-(2,3-difluoro-6-methoxybenzoyl)-2-phenyl-1H,4H,5H,6H,7H-imidazo[4,5-c]pyridine
• IUPAC传统名: 5-(2,3-difluoro-6-methoxybenzoyl)-2-phenyl-1H,4H,6H,7H-imidazo[4,5-c]pyridine
• 别名: 5-(2,3-difluoro-6-methoxybenzoyl)-2-phenyl-4,5,6,7-tetrahydro-1H-imidazo[4,5-c]pyridine

理论计算性质

JChem

• Acid pKa: 11.739907
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.6067836
• LogD (pH = 7.4): 2.8383818
• Log P: 2.8424044
• 摩尔折射率: 107.2701 cm^3
• 极化性: 36.50571 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: 2.18
• LOG S: -3.75
• 极化表面积: 58.22 Å^2
• 可自由旋转的化学键: 3