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

• ChemBase编号: 568907
• 分子式: C15H16FN3O
• 平均质量: 273.3054432
• 单一同位素质量: 273.12774037
• SMILES: c1(n2c(nc1)CCCC2)NC(=O)c1cc(c(cc1)F)C
• Canonical SMILES: O=C(c1ccc(c(c1)C)F)Nc1cnc2n1CCCC2
• InChI: InChI=1S/C15H16FN3O/c1-10-8-11(5-6-12(10)16)15(20)18-14-9-17-13-4-2-3-7-19(13)14/h5-6,8-9H,2-4,7H2,1H3,(H,18,20)
• InChIKey: CBHYCSLOHMECQW-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.472505
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 2.0445096
• LogD (pH = 7.4): 2.6816916
• Log P: 2.7103875
• 摩尔折射率: 75.8909 cm^3
• 极化性: 27.68158 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: 2.49
• LOG S: -3.32
• 极化表面积: 46.92 Å^2
• 可自由旋转的化学键: 2