N-{[4-(trifluoromethoxy)phenyl]methyl}imidazo[1,2-a]pyridine-6-carboxamide

• ChemBase编号: 571795
• 分子式: C16H12F3N3O2
• 平均质量: 335.2805896
• 单一同位素质量: 335.0881613
• SMILES: c1(cn2c(ncc2)cc1)C(=O)NCc1ccc(OC(F)(F)F)cc1
• Canonical SMILES: O=C(c1ccc2n(c1)ccn2)NCc1ccc(cc1)OC(F)(F)F
• InChI: InChI=1S/C16H12F3N3O2/c17-16(18,19)24-13-4-1-11(2-5-13)9-21-15(23)12-3-6-14-20-7-8-22(14)10-12/h1-8,10H,9H2,(H,21,23)
• InChIKey: JTRIWZFRIAYBLT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[4-(trifluoromethoxy)phenyl]methyl}imidazo[1,2-a]pyridine-6-carboxamide
• IUPAC传统名: N-{[4-(trifluoromethoxy)phenyl]methyl}imidazo[1,2-a]pyridine-6-carboxamide
• 别名: N-[4-(trifluoromethoxy)benzyl]imidazo[1,2-a]pyridine-6-carboxamide

理论计算性质

JChem

• Acid pKa: 14.258301
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.3577738
• LogD (pH = 7.4): 2.964598
• Log P: 2.9894505
• 摩尔折射率: 77.5944 cm^3
• 极化性: 29.41804 Å^3
• 极化表面积: 55.63 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 3.08
• LOG S: -4.28
• 极化表面积: 55.63 Å^2
• 可自由旋转的化学键: 5