4-(2-{3-[2-(methylsulfanyl)ethyl]-1-(2,2,2-trifluoroethyl)-1H-1,2,4-triazol-5-yl}propan-2-yl)morpholine

• ChemBase编号: 749136
• 分子式: C14H23F3N4OS
• 平均质量: 352.4188296
• 单一同位素质量: 352.15446704
• SMILES: c1(n(nc(n1)CCSC)CC(F)(F)F)C(N1CCOCC1)(C)C
• Canonical SMILES: CSCCc1nc(n(n1)CC(F)(F)F)C(N1CCOCC1)(C)C
• InChI: InChI=1S/C14H23F3N4OS/c1-13(2,20-5-7-22-8-6-20)12-18-11(4-9-23-3)19-21(12)10-14(15,16)17/h4-10H2,1-3H3
• InChIKey: LZFBSDCVMHWSFR-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.6780808
• LogD (pH = 7.4): 2.7032135
• Log P: 2.7035437
• 摩尔折射率: 97.4426 cm^3
• 极化性: 32.08315 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: 4
• 质子供体: 0
• Log P: 2.44
• LOG S: -2.85
• 极化表面积: 43.18 Å^2
• 可自由旋转的化学键: 7