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

• ChemBase编号: 330909
• 分子式: C21H23F3N6O
• 平均质量: 432.4421296
• 单一同位素质量: 432.18854405
• SMILES: n1c(onc1Cc1cc(C(F)(F)F)ccc1)CN1CCN(c2nc(cnc2C)C)CC1
• Canonical SMILES: Cc1cnc(c(n1)N1CCN(CC1)Cc1onc(n1)Cc1cccc(c1)C(F)(F)F)C
• InChI: InChI=1S/C21H23F3N6O/c1-14-12-25-15(2)20(26-14)30-8-6-29(7-9-30)13-19-27-18(28-31-19)11-16-4-3-5-17(10-16)21(22,23)24/h3-5,10,12H,6-9,11,13H2,1-2H3
• InChIKey: FAEFICMOKKJBDO-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 3.1352377
• LogD (pH = 7.4): 3.4659796
• Log P: 3.472347
• 摩尔折射率: 111.5951 cm^3
• 极化性: 40.37623 Å^3
• 极化表面积: 71.18 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 2.67
• LOG S: -4.92
• 极化表面积: 71.18 Å^2
• 可自由旋转的化学键: 5