2-(4-fluorophenyl)-N-[1-(4-methyl-1H-imidazol-2-yl)ethyl]imidazo[1,2-a]pyridine-6-carboxamide

• ChemBase编号: 336099
• 分子式: C20H18FN5O
• 平均质量: 363.3882232
• 单一同位素质量: 363.14953844
• SMILES: n12c(nc(c2)c2ccc(cc2)F)ccc(c1)C(=O)NC(c1nc(c[nH]1)C)C
• Canonical SMILES: Fc1ccc(cc1)c1cn2c(n1)ccc(c2)C(=O)NC(c1[nH]cc(n1)C)C
• InChI: InChI=1S/C20H18FN5O/c1-12-9-22-19(23-12)13(2)24-20(27)15-5-8-18-25-17(11-26(18)10-15)14-3-6-16(21)7-4-14/h3-11,13H,1-2H3,(H,22,23)(H,24,27)
• InChIKey: JIVRPLLVQZPCBC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(4-fluorophenyl)-N-[1-(4-methyl-1H-imidazol-2-yl)ethyl]imidazo[1,2-a]pyridine-6-carboxamide
• IUPAC传统名: 2-(4-fluorophenyl)-N-[1-(4-methyl-1H-imidazol-2-yl)ethyl]imidazo[1,2-a]pyridine-6-carboxamide
• 别名: 2-(4-fluorophenyl)-N-[1-(4-methyl-1H-imidazol-2-yl)ethyl]imidazo[1,2-a]pyridine-6-carboxamide

理论计算性质

JChem

• Acid pKa: 13.765749
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.6139915
• LogD (pH = 7.4): 2.3692815
• Log P: 2.3889472
• 摩尔折射率: 100.8719 cm^3
• 极化性: 38.573334 Å^3
• 极化表面积: 75.08 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 2.15
• LOG S: -3.69
• 极化表面积: 75.08 Å^2
• 可自由旋转的化学键: 4