3-fluoro-N-{[2-(trifluoromethyl)phenyl]methyl}imidazo[1,2-a]pyridine-2-carboxamide

• ChemBase编号: 657198
• 分子式: C16H11F4N3O
• 平均质量: 337.2716528
• 单一同位素质量: 337.08382487
• SMILES: c1(c(n2c(n1)cccc2)F)C(=O)NCc1c(C(F)(F)F)cccc1
• Canonical SMILES: O=C(c1nc2n(c1F)cccc2)NCc1ccccc1C(F)(F)F
• InChI: InChI=1S/C16H11F4N3O/c17-14-13(22-12-7-3-4-8-23(12)14)15(24)21-9-10-5-1-2-6-11(10)16(18,19)20/h1-8H,9H2,(H,21,24)
• InChIKey: BJANIZOEDDDVNY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-fluoro-N-{[2-(trifluoromethyl)phenyl]methyl}imidazo[1,2-a]pyridine-2-carboxamide
• IUPAC传统名: 3-fluoro-N-{[2-(trifluoromethyl)phenyl]methyl}imidazo[1,2-a]pyridine-2-carboxamide
• 别名: 3-fluoro-N-[2-(trifluoromethyl)benzyl]imidazo[1,2-a]pyridine-2-carboxamide

理论计算性质

JChem

• Acid pKa: 11.505022
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 2.8534298
• LogD (pH = 7.4): 2.8534727
• Log P: 2.8535037
• 摩尔折射率: 80.2967 cm^3
• 极化性: 28.480848 Å^3
• 极化表面积: 46.4 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: 2
• 质子供体: 1
• Log P: 2.94
• LOG S: -4.17
• 极化表面积: 46.4 Å^2
• 可自由旋转的化学键: 4