3-fluoro-N-{[3-fluoro-5-(trifluoromethyl)phenyl]methyl}imidazo[1,2-a]pyridine-2-carboxamide

• ChemBase编号: 771433
• 分子式: C16H10F5N3O
• 平均质量: 355.262116
• 单一同位素质量: 355.07440306
• SMILES: c1(c(n2c(n1)cccc2)F)C(=O)NCc1cc(C(F)(F)F)cc(c1)F
• Canonical SMILES: Fc1cc(CNC(=O)c2nc3n(c2F)cccc3)cc(c1)C(F)(F)F
• InChI: InChI=1S/C16H10F5N3O/c17-11-6-9(5-10(7-11)16(19,20)21)8-22-15(25)13-14(18)24-4-2-1-3-12(24)23-13/h1-7H,8H2,(H,22,25)
• InChIKey: UTTMQEKDWNDNSC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-fluoro-N-{[3-fluoro-5-(trifluoromethyl)phenyl]methyl}imidazo[1,2-a]pyridine-2-carboxamide
• IUPAC传统名: 3-fluoro-N-{[3-fluoro-5-(trifluoromethyl)phenyl]methyl}imidazo[1,2-a]pyridine-2-carboxamide
• 别名: 3-fluoro-N-[3-fluoro-5-(trifluoromethyl)benzyl]imidazo[1,2-a]pyridine-2-carboxamide

理论计算性质

JChem

• Acid pKa: 11.519929
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 2.996132
• LogD (pH = 7.4): 2.9961755
• Log P: 2.9962058
• 摩尔折射率: 80.5131 cm^3
• 极化性: 28.340279 Å^3
• 极化表面积: 46.4 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: 2
• 质子供体: 1
• Log P: 2.83
• LOG S: -4.21
• 极化表面积: 46.4 Å^2
• 可自由旋转的化学键: 4