6-[3-methyl-1-(2,2,2-trifluoroethyl)-1H-1,2,4-triazol-5-yl]quinoxaline

• ChemBase编号: 650615
• 分子式: C13H10F3N5
• 平均质量: 293.2472096
• 单一同位素质量: 293.08883001
• SMILES: n1(c(nc(n1)C)c1cc2nccnc2cc1)CC(F)(F)F
• Canonical SMILES: Cc1nn(c(n1)c1ccc2c(c1)nccn2)CC(F)(F)F
• InChI: InChI=1S/C13H10F3N5/c1-8-19-12(21(20-8)7-13(14,15)16)9-2-3-10-11(6-9)18-5-4-17-10/h2-6H,7H2,1H3
• InChIKey: GFWUTYALYGEBJE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-[3-methyl-1-(2,2,2-trifluoroethyl)-1H-1,2,4-triazol-5-yl]quinoxaline
• IUPAC传统名: 6-[5-methyl-2-(2,2,2-trifluoroethyl)-1,2,4-triazol-3-yl]quinoxaline
• 别名: 6-[3-methyl-1-(2,2,2-trifluoroethyl)-1H-1,2,4-triazol-5-yl]quinoxaline

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.4911613
• LogD (pH = 7.4): 2.4912698
• Log P: 2.4912713
• 摩尔折射率: 90.704 cm^3
• 极化性: 26.819756 Å^3
• 极化表面积: 56.49 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 2.26
• LOG S: -3.27
• 极化表面积: 56.49 Å^2
• 可自由旋转的化学键: 3