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

• ChemBase编号: 410149
• 分子式: C20H19FN4O2
• 平均质量: 366.3888632
• 单一同位素质量: 366.14920409
• SMILES: n1c2c([nH]c1c1cc(F)ccc1)CCN(C(=O)Nc1ccc(cc1)OC)C2
• Canonical SMILES: COc1ccc(cc1)NC(=O)N1CCc2c(C1)nc([nH]2)c1cccc(c1)F
• InChI: InChI=1S/C20H19FN4O2/c1-27-16-7-5-15(6-8-16)22-20(26)25-10-9-17-18(12-25)24-19(23-17)13-3-2-4-14(21)11-13/h2-8,11H,9-10,12H2,1H3,(H,22,26)(H,23,24)
• InChIKey: CUYPLNLZZXPTHC-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.656135
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.5424414
• LogD (pH = 7.4): 2.7497401
• Log P: 2.7532268
• 摩尔折射率: 111.515 cm^3
• 极化性: 38.14737 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: 2.55
• LOG S: -4.05
• 极化表面积: 70.25 Å^2
• 可自由旋转的化学键: 3