3-(2-methoxyethyl)-5-[1-(1H-1,2,4-triazol-1-yl)propan-2-yl]-1-(2,2,2-trifluoroethyl)-1H-1,2,4-triazole

• ChemBase编号: 414998
• 分子式: C12H17F3N6O
• 平均质量: 318.2981896
• 单一同位素质量: 318.14159385
• SMILES: n1(c(nc(n1)CCOC)C(Cn1ncnc1)C)CC(F)(F)F
• Canonical SMILES: COCCc1nn(c(n1)C(Cn1cncn1)C)CC(F)(F)F
• InChI: InChI=1S/C12H17F3N6O/c1-9(5-20-8-16-7-17-20)11-18-10(3-4-22-2)19-21(11)6-12(13,14)15/h7-9H,3-6H2,1-2H3
• InChIKey: CAKAIVAJNVVNEQ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 摩尔折射率: 96.6538 cm^3
• 极化性: 26.444288 Å^3
• 极化表面积: 70.65 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.2996267
• LogD (pH = 7.4): 1.3000829
• Log P: 1.3000888

Provided by Chembridge

• 极化表面积: 70.65 Å^2
• 可自由旋转的化学键: 8
• 质子受体: 5
• 质子供体: 0
• Log P: 0.53
• LOG S: -1.97