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

• ChemBase编号: 679715
• 分子式: C13H14F3N3O
• 平均质量: 285.2649696
• 单一同位素质量: 285.10889674
• SMILES: c1(nc2n(c1)cc(cc2)C)C(=O)N(CC(F)(F)F)CC
• Canonical SMILES: CCN(C(=O)c1cn2c(n1)ccc(c2)C)CC(F)(F)F
• InChI: InChI=1S/C13H14F3N3O/c1-3-18(8-13(14,15)16)12(20)10-7-19-6-9(2)4-5-11(19)17-10/h4-7H,3,8H2,1-2H3
• InChIKey: YCQQEOXAVXGYPF-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 2.2598271
• LogD (pH = 7.4): 2.2686045
• Log P: 2.2687178
• 摩尔折射率: 69.6761 cm^3
• 极化性: 24.632742 Å^3
• 极化表面积: 37.61 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: 0
• Log P: 2.27
• LOG S: -3.22
• 极化表面积: 37.61 Å^2
• 可自由旋转的化学键: 4