5-(2,3-difluorobenzoyl)-2-(3-methoxyphenyl)-1H,4H,5H,6H,7H-imidazo[4,5-c]pyridine

• ChemBase编号: 837920
• 分子式: C20H17F2N3O2
• 平均质量: 369.3646864
• 单一同位素质量: 369.12888324
• SMILES: n1c2c([nH]c1c1cc(OC)ccc1)CCN(C(=O)c1c(c(F)ccc1)F)C2
• Canonical SMILES: COc1cccc(c1)c1nc2c([nH]1)CCN(C2)C(=O)c1cccc(c1F)F
• InChI: InChI=1S/C20H17F2N3O2/c1-27-13-5-2-4-12(10-13)19-23-16-8-9-25(11-17(16)24-19)20(26)14-6-3-7-15(21)18(14)22/h2-7,10H,8-9,11H2,1H3,(H,23,24)
• InChIKey: NXHSJUWPXZTBPD-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.679023
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.62614
• LogD (pH = 7.4): 2.8388023
• Log P: 2.8424044
• 摩尔折射率: 107.2701 cm^3
• 极化性: 36.50456 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: 1.94
• LOG S: -3.55
• 极化表面积: 58.22 Å^2
• 可自由旋转的化学键: 3