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

• ChemBase编号: 357170
• 分子式: C15H19F3N4O
• 平均质量: 328.3327696
• 单一同位素质量: 328.15109591
• SMILES: n1(c(nc(n1)CCOC)c1cc(N(C)C)ccc1)CC(F)(F)F
• Canonical SMILES: COCCc1nn(c(n1)c1cccc(c1)N(C)C)CC(F)(F)F
• InChI: InChI=1S/C15H19F3N4O/c1-21(2)12-6-4-5-11(9-12)14-19-13(7-8-23-3)20-22(14)10-15(16,17)18/h4-6,9H,7-8,10H2,1-3H3
• InChIKey: RPUJVASILMUHRZ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 3.2931335
• LogD (pH = 7.4): 3.3465981
• Log P: 3.3473241
• 摩尔折射率: 104.893 cm^3
• 极化性: 30.342894 Å^3
• 极化表面积: 43.18 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 3.35
• LOG S: -4.46
• 极化表面积: 43.18 Å^2
• 可自由旋转的化学键: 7