N-{[3-(trifluoromethyl)phenyl]methyl}imidazo[1,2-a]pyridine-6-carboxamide

• ChemBase编号: 616077
• 分子式: C16H12F3N3O
• 平均质量: 319.2811896
• 单一同位素质量: 319.09324668
• SMILES: c1(cn2c(ncc2)cc1)C(=O)NCc1cc(C(F)(F)F)ccc1
• Canonical SMILES: O=C(c1ccc2n(c1)ccn2)NCc1cccc(c1)C(F)(F)F
• InChI: InChI=1S/C16H12F3N3O/c17-16(18,19)13-3-1-2-11(8-13)9-21-15(23)12-4-5-14-20-6-7-22(14)10-12/h1-8,10H,9H2,(H,21,23)
• InChIKey: HFVNHSXYWFPTRE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[3-(trifluoromethyl)phenyl]methyl}imidazo[1,2-a]pyridine-6-carboxamide
• IUPAC传统名: N-{[3-(trifluoromethyl)phenyl]methyl}imidazo[1,2-a]pyridine-6-carboxamide
• 别名: N-[3-(trifluoromethyl)benzyl]imidazo[1,2-a]pyridine-6-carboxamide

理论计算性质

JChem

• Acid pKa: 14.2312355
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 1.8045107
• LogD (pH = 7.4): 2.411335
• Log P: 2.4361873
• 摩尔折射率: 80.4978 cm^3
• 极化性: 28.652945 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: 2.7
• LOG S: -3.83
• 极化表面积: 46.4 Å^2
• 可自由旋转的化学键: 4