2-phenyl-N-(2,2,2-trifluoroethyl)imidazo[1,2-a]pyridine-6-carboxamide

• ChemBase编号: 769440
• 分子式: C16H12F3N3O
• 平均质量: 319.2811896
• 单一同位素质量: 319.09324668
• SMILES: n12c(nc(c2)c2ccccc2)ccc(c1)C(=O)NCC(F)(F)F
• Canonical SMILES: O=C(c1ccc2n(c1)cc(n2)c1ccccc1)NCC(F)(F)F
• InChI: InChI=1S/C16H12F3N3O/c17-16(18,19)10-20-15(23)12-6-7-14-21-13(9-22(14)8-12)11-4-2-1-3-5-11/h1-9H,10H2,(H,20,23)
• InChIKey: FZOGXCZELBIEAY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-phenyl-N-(2,2,2-trifluoroethyl)imidazo[1,2-a]pyridine-6-carboxamide
• IUPAC传统名: 2-phenyl-N-(2,2,2-trifluoroethyl)imidazo[1,2-a]pyridine-6-carboxamide
• 别名: 2-phenyl-N-(2,2,2-trifluoroethyl)imidazo[1,2-a]pyridine-6-carboxamide

理论计算性质

JChem

• Acid pKa: 14.118902
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 2.6319106
• LogD (pH = 7.4): 2.818996
• Log P: 2.8220377
• 摩尔折射率: 80.1258 cm^3
• 极化性: 29.92933 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: 3.16
• LOG S: -4.23
• 极化表面积: 46.4 Å^2
• 可自由旋转的化学键: 4