2-[3-chloro-2-oxo-5-(trifluoromethyl)-1,2-dihydropyridin-1-yl]-N-{5H,6H,7H,8H-imidazo[1,2-a]pyridin-3-yl}acetamide

• ChemBase编号: 863093
• 分子式: C15H14ClF3N4O2
• 平均质量: 374.7454696
• 单一同位素质量: 374.07573805
• SMILES: c1(cn(c(=O)c(c1)Cl)CC(=O)Nc1n2c(nc1)CCCC2)C(F)(F)F
• Canonical SMILES: O=C(Nc1cnc2n1CCCC2)Cn1cc(cc(c1=O)Cl)C(F)(F)F
• InChI: InChI=1S/C15H14ClF3N4O2/c16-10-5-9(15(17,18)19)7-22(14(10)25)8-13(24)21-12-6-20-11-3-1-2-4-23(11)12/h5-7H,1-4,8H2,(H,21,24)
• InChIKey: SNWKKXJINPSKIN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[3-chloro-2-oxo-5-(trifluoromethyl)-1,2-dihydropyridin-1-yl]-N-{5H,6H,7H,8H-imidazo[1,2-a]pyridin-3-yl}acetamide
• IUPAC传统名: 2-[3-chloro-2-oxo-5-(trifluoromethyl)pyridin-1-yl]-N-{5H,6H,7H,8H-imidazo[1,2-a]pyridin-3-yl}acetamide
• 别名: 2-[3-chloro-2-oxo-5-(trifluoromethyl)pyridin-1(2H)-yl]-N-(5,6,7,8-tetrahydroimidazo[1,2-a]pyridin-3-yl)acetamide

理论计算性质

JChem

• Acid pKa: 12.119185
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.73648185
• LogD (pH = 7.4): 1.3808157
• Log P: 1.4105306
• 摩尔折射率: 86.3515 cm^3
• 极化性: 30.980642 Å^3
• 极化表面积: 67.23 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: 3
• 质子供体: 1
• Log P: 2.11
• LOG S: -3.73
• 极化表面积: 68.92 Å^2
• 可自由旋转的化学键: 3