2-[5-({4-[3-(trifluoromethyl)phenyl]piperazin-1-yl}methyl)-1,2,4-oxadiazol-3-yl]pyrazine

• ChemBase编号: 847666
• 分子式: C18H17F3N6O
• 平均质量: 390.3623896
• 单一同位素质量: 390.14159385
• SMILES: c1(nc(on1)CN1CCN(c2cc(C(F)(F)F)ccc2)CC1)c1nccnc1
• Canonical SMILES: FC(c1cccc(c1)N1CCN(CC1)Cc1onc(n1)c1cnccn1)(F)F
• InChI: InChI=1S/C18H17F3N6O/c19-18(20,21)13-2-1-3-14(10-13)27-8-6-26(7-9-27)12-16-24-17(25-28-16)15-11-22-4-5-23-15/h1-5,10-11H,6-9,12H2
• InChIKey: ZBJFUKNVSFQZNC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[5-({4-[3-(trifluoromethyl)phenyl]piperazin-1-yl}methyl)-1,2,4-oxadiazol-3-yl]pyrazine
• IUPAC传统名: 2-[5-({4-[3-(trifluoromethyl)phenyl]piperazin-1-yl}methyl)-1,2,4-oxadiazol-3-yl]pyrazine
• 别名: 2-[5-({4-[3-(trifluoromethyl)phenyl]-1-piperazinyl}methyl)-1,2,4-oxadiazol-3-yl]pyrazine

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 1.9992193
• LogD (pH = 7.4): 2.8351166
• Log P: 2.8688514
• 摩尔折射率: 107.7914 cm^3
• 极化性: 35.791393 Å^3
• 极化表面积: 71.18 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: 6
• 质子供体: 0
• Log P: 1.78
• LOG S: -3.05
• 极化表面积: 71.18 Å^2
• 可自由旋转的化学键: 4