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

• ChemBase编号: 836982
• 分子式: C11H10F3N3O
• 平均质量: 257.2118096
• 单一同位素质量: 257.07759662
• SMILES: n12c(nc(c2)C)ccc(c1)C(=O)NCC(F)(F)F
• Canonical SMILES: Cc1cn2c(n1)ccc(c2)C(=O)NCC(F)(F)F
• InChI: InChI=1S/C11H10F3N3O/c1-7-4-17-5-8(2-3-9(17)16-7)10(18)15-6-11(12,13)14/h2-5H,6H2,1H3,(H,15,18)
• InChIKey: OBTAAPKTRXIKCZ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.154504
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 0.26541308
• LogD (pH = 7.4): 0.8993999
• Log P: 0.9203322
• 摩尔折射率: 59.9531 cm^3
• 极化性: 21.029716 Å^3
• 极化表面积: 46.4 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 1
• Log P: 1.8
• LOG S: -2.61
• 极化表面积: 46.4 Å^2
• 可自由旋转的化学键: 3