2-(4-fluorophenyl)-N-(2,2,2-trifluoroethyl)imidazo[1,2-a]pyridine-6-carboxamide

• ChemBase编号: 616933
• 分子式: C16H11F4N3O
• 平均质量: 337.2716528
• 单一同位素质量: 337.08382487
• SMILES: n12c(nc(c2)c2ccc(cc2)F)ccc(c1)C(=O)NCC(F)(F)F
• Canonical SMILES: Fc1ccc(cc1)c1nc2n(c1)cc(cc2)C(=O)NCC(F)(F)F
• InChI: InChI=1S/C16H11F4N3O/c17-12-4-1-10(2-5-12)13-8-23-7-11(3-6-14(23)22-13)15(24)21-9-16(18,19)20/h1-8H,9H2,(H,21,24)
• InChIKey: FNDOABSUXDZBFN-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.119082
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 2.7737515
• LogD (pH = 7.4): 2.9616807
• Log P: 2.9647396
• 摩尔折射率: 80.3422 cm^3
• 极化性: 29.715628 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: 3.09
• LOG S: -4.3
• 极化表面积: 46.4 Å^2
• 可自由旋转的化学键: 4