3-(propan-2-yl)-5-(1-{[2-(trifluoromethyl)phenyl]methyl}-1H-1,2,3-triazol-4-yl)-1,2,4-oxadiazole

• ChemBase编号: 837107
• 分子式: C15H14F3N5O
• 平均质量: 337.2997696
• 单一同位素质量: 337.11504475
• SMILES: n1c(c2nnn(c2)Cc2c(C(F)(F)F)cccc2)onc1C(C)C
• Canonical SMILES: CC(c1noc(n1)c1nnn(c1)Cc1ccccc1C(F)(F)F)C
• InChI: InChI=1S/C15H14F3N5O/c1-9(2)13-19-14(24-21-13)12-8-23(22-20-12)7-10-5-3-4-6-11(10)15(16,17)18/h3-6,8-9H,7H2,1-2H3
• InChIKey: KJQRMAMRUOAHGF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(propan-2-yl)-5-(1-{[2-(trifluoromethyl)phenyl]methyl}-1H-1,2,3-triazol-4-yl)-1,2,4-oxadiazole
• IUPAC传统名: 3-isopropyl-5-(1-{[2-(trifluoromethyl)phenyl]methyl}-1,2,3-triazol-4-yl)-1,2,4-oxadiazole
• 别名: 3-isopropyl-5-{1-[2-(trifluoromethyl)benzyl]-1H-1,2,3-triazol-4-yl}-1,2,4-oxadiazole

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 4.373256
• LogD (pH = 7.4): 4.373256
• Log P: 4.373256
• 摩尔折射率: 103.0762 cm^3
• 极化性: 29.656643 Å^3
• 极化表面积: 69.63 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: 2.58
• LOG S: -3.86
• 极化表面积: 69.63 Å^2
• 可自由旋转的化学键: 5