3,3,3-trifluoro-2-hydroxy-N-{5H,6H,7H,8H-imidazo[1,2-a]pyridin-3-yl}-2-methylpropanamide

• ChemBase编号: 433249
• 分子式: C11H14F3N3O2
• 平均质量: 277.2429696
• 单一同位素质量: 277.10381136
• SMILES: c1(n2c(nc1)CCCC2)NC(=O)C(C(F)(F)F)(O)C
• Canonical SMILES: O=C(C(C(F)(F)F)(O)C)Nc1cnc2n1CCCC2
• InChI: InChI=1S/C11H14F3N3O2/c1-10(19,11(12,13)14)9(18)16-8-6-15-7-4-2-3-5-17(7)8/h6,19H,2-5H2,1H3,(H,16,18)
• InChIKey: LBTXDBRWYDRUHE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3,3,3-trifluoro-2-hydroxy-N-{5H,6H,7H,8H-imidazo[1,2-a]pyridin-3-yl}-2-methylpropanamide
• IUPAC传统名: 3,3,3-trifluoro-2-hydroxy-N-{5H,6H,7H,8H-imidazo[1,2-a]pyridin-3-yl}-2-methylpropanamide
• 别名: 3,3,3-trifluoro-2-hydroxy-2-methyl-N-(5,6,7,8-tetrahydroimidazo[1,2-a]pyridin-3-yl)propanamide

理论计算性质

JChem

• Acid pKa: 9.449852
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 0.32101345
• LogD (pH = 7.4): 0.9506723
• Log P: 0.98265994
• 摩尔折射率: 61.5737 cm^3
• 极化性: 22.385588 Å^3
• 极化表面积: 67.15 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: 3
• 质子供体: 2
• Log P: 1.7
• LOG S: -2.67
• 极化表面积: 67.15 Å^2
• 可自由旋转的化学键: 2