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

• ChemBase编号: 539675
• 分子式: C14H16F3N5O
• 平均质量: 327.3049496
• 单一同位素质量: 327.13069482
• SMILES: n1c(n(nc1c1ccncc1)CC(F)(F)F)CN1CCOCC1
• Canonical SMILES: FC(Cn1nc(nc1CN1CCOCC1)c1ccncc1)(F)F
• InChI: InChI=1S/C14H16F3N5O/c15-14(16,17)10-22-12(9-21-5-7-23-8-6-21)19-13(20-22)11-1-3-18-4-2-11/h1-4H,5-10H2
• InChIKey: VWSDXRNUZDSQSS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{[3-(pyridin-4-yl)-1-(2,2,2-trifluoroethyl)-1H-1,2,4-triazol-5-yl]methyl}morpholine
• IUPAC传统名: 4-{[5-(pyridin-4-yl)-2-(2,2,2-trifluoroethyl)-1,2,4-triazol-3-yl]methyl}morpholine
• 别名: 4-{[3-pyridin-4-yl-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: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.5270994
• LogD (pH = 7.4): 1.547449
• Log P: 1.5477142
• 摩尔折射率: 99.784 cm^3
• 极化性: 29.256058 Å^3
• 极化表面积: 56.07 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 1.8
• LOG S: -2.12
• 极化表面积: 56.07 Å^2
• 可自由旋转的化学键: 5