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

• ChemBase编号: 504047
• 分子式: C17H14F3N3O
• 平均质量: 333.3077696
• 单一同位素质量: 333.10889674
• SMILES: n12c(nc(c2)C)ccc(c1)C(=O)NCc1ccc(C(F)(F)F)cc1
• Canonical SMILES: Cc1nc2n(c1)cc(cc2)C(=O)NCc1ccc(cc1)C(F)(F)F
• InChI: InChI=1S/C17H14F3N3O/c1-11-9-23-10-13(4-7-15(23)22-11)16(24)21-8-12-2-5-14(6-3-12)17(18,19)20/h2-7,9-10H,8H2,1H3,(H,21,24)
• InChIKey: SBCNAISRBWBZDL-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.246325
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 1.911703
• LogD (pH = 7.4): 2.5465622
• Log P: 2.5675576
• 摩尔折射率: 85.0893 cm^3
• 极化性: 30.39982 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: 3.16
• LOG S: -4.33
• 极化表面积: 46.4 Å^2
• 可自由旋转的化学键: 4