N-[(3,4-difluorophenyl)methyl]imidazo[1,2-a]pyridine-6-carboxamide

• ChemBase编号: 472888
• 分子式: C15H11F2N3O
• 平均质量: 287.2641464
• 单一同位素质量: 287.08701843
• SMILES: c1(cn2c(ncc2)cc1)C(=O)NCc1cc(c(cc1)F)F
• Canonical SMILES: O=C(c1ccc2n(c1)ccn2)NCc1ccc(c(c1)F)F
• InChI: InChI=1S/C15H11F2N3O/c16-12-3-1-10(7-13(12)17)8-19-15(21)11-2-4-14-18-5-6-20(14)9-11/h1-7,9H,8H2,(H,19,21)
• InChIKey: WIQFKHSLUMXFSU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(3,4-difluorophenyl)methyl]imidazo[1,2-a]pyridine-6-carboxamide
• IUPAC传统名: N-[(3,4-difluorophenyl)methyl]imidazo[1,2-a]pyridine-6-carboxamide
• 别名: N-(3,4-difluorobenzyl)imidazo[1,2-a]pyridine-6-carboxamide

理论计算性质

JChem

• Acid pKa: 14.226293
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 1.2120664
• LogD (pH = 7.4): 1.8188903
• Log P: 1.8437427
• 摩尔折射率: 74.9569 cm^3
• 极化性: 26.961256 Å^3
• 极化表面积: 46.4 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 1
• Log P: 2.14
• LOG S: -3.12
• 极化表面积: 46.4 Å^2
• 可自由旋转的化学键: 3