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

• ChemBase编号: 500198
• 分子式: C20H19FN4O2
• 平均质量: 366.3888632
• 单一同位素质量: 366.14920409
• SMILES: n1c2c([nH]c1c1cc(OC)ccc1)CCN(C(=O)Nc1c(F)cccc1)C2
• Canonical SMILES: COc1cccc(c1)c1nc2c([nH]1)CCN(C2)C(=O)Nc1ccccc1F
• InChI: InChI=1S/C20H19FN4O2/c1-27-14-6-4-5-13(11-14)19-22-17-9-10-25(12-18(17)23-19)20(26)24-16-8-3-2-7-15(16)21/h2-8,11H,9-10,12H2,1H3,(H,22,23)(H,24,26)
• InChIKey: XTVAFEIFECVHLR-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.217303
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.5372484
• LogD (pH = 7.4): 2.74959
• Log P: 2.7532268
• 摩尔折射率: 111.515 cm^3
• 极化性: 38.148003 Å^3
• 极化表面积: 70.25 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: 2
• Log P: 2.59
• LOG S: -4.08
• 极化表面积: 70.25 Å^2
• 可自由旋转的化学键: 3