2,3,4-trifluoro-N-{5H,6H,7H,8H-imidazo[1,2-a]pyridin-3-yl}benzamide

• ChemBase编号: 362288
• 分子式: C14H12F3N3O
• 平均质量: 295.2597896
• 单一同位素质量: 295.09324668
• SMILES: c1(n2c(nc1)CCCC2)NC(=O)c1c(c(c(cc1)F)F)F
• Canonical SMILES: O=C(c1ccc(c(c1F)F)F)Nc1cnc2n1CCCC2
• InChI: InChI=1S/C14H12F3N3O/c15-9-5-4-8(12(16)13(9)17)14(21)19-11-7-18-10-3-1-2-6-20(10)11/h4-5,7H,1-3,6H2,(H,19,21)
• InChIKey: KZLYQKPIVYOXCV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2,3,4-trifluoro-N-{5H,6H,7H,8H-imidazo[1,2-a]pyridin-3-yl}benzamide
• IUPAC传统名: 2,3,4-trifluoro-N-{5H,6H,7H,8H-imidazo[1,2-a]pyridin-3-yl}benzamide
• 别名: 2,3,4-trifluoro-N-(5,6,7,8-tetrahydroimidazo[1,2-a]pyridin-3-yl)benzamide

理论计算性质

JChem

• Acid pKa: 11.245464
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 1.8184667
• LogD (pH = 7.4): 2.4530919
• Log P: 2.48237
• 摩尔折射率: 71.2825 cm^3
• 极化性: 25.482595 Å^3
• 极化表面积: 46.92 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 1
• Log P: 1.77
• LOG S: -2.87
• 极化表面积: 46.92 Å^2
• 可自由旋转的化学键: 2