5-{6-methylimidazo[1,2-a]pyridin-2-yl}-3-(oxan-4-yl)-1-(2,2,2-trifluoroethyl)-1H-1,2,4-triazole

• ChemBase编号: 658320
• 分子式: C17H18F3N5O
• 平均质量: 365.3529296
• 单一同位素质量: 365.14634488
• SMILES: c1(c2nc3n(c2)cc(cc3)C)nc(nn1CC(F)(F)F)C1CCOCC1
• Canonical SMILES: Cc1ccc2n(c1)cc(n2)c1nc(nn1CC(F)(F)F)C1CCOCC1
• InChI: InChI=1S/C17H18F3N5O/c1-11-2-3-14-21-13(9-24(14)8-11)16-22-15(12-4-6-26-7-5-12)23-25(16)10-17(18,19)20/h2-3,8-9,12H,4-7,10H2,1H3
• InChIKey: ASBOHVBYHKQNNP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-{6-methylimidazo[1,2-a]pyridin-2-yl}-3-(oxan-4-yl)-1-(2,2,2-trifluoroethyl)-1H-1,2,4-triazole
• IUPAC传统名: 5-{6-methylimidazo[1,2-a]pyridin-2-yl}-3-(oxan-4-yl)-1-(2,2,2-trifluoroethyl)-1,2,4-triazole
• 别名: 6-methyl-2-[3-(tetrahydro-2H-pyran-4-yl)-1-(2,2,2-trifluoroethyl)-1H-1,2,4-triazol-5-yl]imidazo[1,2-a]pyridine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 3.2113667
• LogD (pH = 7.4): 3.341222
• Log P: 3.3431704
• 摩尔折射率: 112.6099 cm^3
• 极化性: 33.255745 Å^3
• 极化表面积: 57.24 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: 4
• 质子供体: 0
• Log P: 3.3
• LOG S: -4.68
• 极化表面积: 57.24 Å^2
• 可自由旋转的化学键: 4