N-{2-hydroxy-2-[3-(trifluoromethyl)phenyl]ethyl}-2-methylimidazo[1,2-a]pyridine-6-carboxamide

• ChemBase编号: 483079
• 分子式: C18H16F3N3O2
• 平均质量: 363.3337496
• 单一同位素质量: 363.11946143
• SMILES: n12c(nc(c2)C)ccc(c1)C(=O)NCC(c1cc(C(F)(F)F)ccc1)O
• Canonical SMILES: Cc1cn2c(n1)ccc(c2)C(=O)NCC(c1cccc(c1)C(F)(F)F)O
• InChI: InChI=1S/C18H16F3N3O2/c1-11-9-24-10-13(5-6-16(24)23-11)17(26)22-8-15(25)12-3-2-4-14(7-12)18(19,20)21/h2-7,9-10,15,25H,8H2,1H3,(H,22,26)
• InChIKey: CHZFZAJMUZECLD-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.813789
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.2807764
• LogD (pH = 7.4): 1.916187
• Log P: 1.9372226
• 摩尔折射率: 91.0518 cm^3
• 极化性: 32.904697 Å^3
• 极化表面积: 66.63 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: 2
• Log P: 2.24
• LOG S: -3.76
• 极化表面积: 66.63 Å^2
• 可自由旋转的化学键: 5