2-{[3-(2-phenylethyl)-1-(2,2,2-trifluoroethyl)-1H-1,2,4-triazol-5-yl]methyl}morpholine

• ChemBase编号: 348424
• 分子式: C17H21F3N4O
• 平均质量: 354.3700496
• 单一同位素质量: 354.16674597
• SMILES: n1(c(nc(n1)CCc1ccccc1)CC1OCCNC1)CC(F)(F)F
• Canonical SMILES: FC(Cn1nc(nc1CC1CNCCO1)CCc1ccccc1)(F)F
• InChI: InChI=1S/C17H21F3N4O/c18-17(19,20)12-24-16(10-14-11-21-8-9-25-14)22-15(23-24)7-6-13-4-2-1-3-5-13/h1-5,14,21H,6-12H2
• InChIKey: WAMXWXTWNSEPSV-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.3434169
• LogD (pH = 7.4): 2.0940716
• Log P: 3.0080333
• 摩尔折射率: 99.552 cm^3
• 极化性: 32.869114 Å^3
• 极化表面积: 51.97 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: 4
• 质子供体: 1
• Log P: 2.03
• LOG S: -2.51
• 极化表面积: 51.97 Å^2
• 可自由旋转的化学键: 7