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

• ChemBase编号: 715383
• 分子式: C15H15F3N4O2
• 平均质量: 340.3004096
• 单一同位素质量: 340.1147104
• SMILES: c1(n2c(nc1)CCCC2)NC(=O)Cn1cc(C(F)(F)F)ccc1=O
• Canonical SMILES: O=C(Nc1cnc2n1CCCC2)Cn1cc(ccc1=O)C(F)(F)F
• InChI: InChI=1S/C15H15F3N4O2/c16-15(17,18)10-4-5-14(24)21(8-10)9-13(23)20-12-7-19-11-3-1-2-6-22(11)12/h4-5,7-8H,1-3,6,9H2,(H,20,23)
• InChIKey: XPOKVDOXNGPJEA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{5H,6H,7H,8H-imidazo[1,2-a]pyridin-3-yl}-2-[2-oxo-5-(trifluoromethyl)-1,2-dihydropyridin-1-yl]acetamide
• IUPAC传统名: N-{5H,6H,7H,8H-imidazo[1,2-a]pyridin-3-yl}-2-[2-oxo-5-(trifluoromethyl)pyridin-1-yl]acetamide
• 别名: 2-[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: 12.120781
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.075695924
• LogD (pH = 7.4): 0.72003007
• Log P: 0.74974495
• 摩尔折射率: 81.5602 cm^3
• 极化性: 29.021406 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: 1.4
• LOG S: -2.88
• 极化表面积: 68.92 Å^2
• 可自由旋转的化学键: 3