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

• ChemBase编号: 633670
• 分子式: C15H13FN4O
• 平均质量: 284.2883232
• 单一同位素质量: 284.10733928
• SMILES: c1(n2c(nc1)CCCC2)NC(=O)c1cc(C#N)cc(c1)F
• Canonical SMILES: N#Cc1cc(F)cc(c1)C(=O)Nc1cnc2n1CCCC2
• InChI: InChI=1S/C15H13FN4O/c16-12-6-10(8-17)5-11(7-12)15(21)19-14-9-18-13-3-1-2-4-20(13)14/h5-7,9H,1-4H2,(H,19,21)
• InChIKey: NICQVZRANLLQAQ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.176129
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.387365
• LogD (pH = 7.4): 2.0242956
• Log P: 2.0530622
• 摩尔折射率: 76.5713 cm^3
• 极化性: 27.776571 Å^3
• 极化表面积: 70.71 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: 3
• 质子供体: 1
• Log P: 1.44
• LOG S: -2.77
• 极化表面积: 70.71 Å^2
• 可自由旋转的化学键: 2