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

• ChemBase编号: 445395
• 分子式: C19H19F3N6O
• 平均质量: 404.3889696
• 单一同位素质量: 404.15724392
• SMILES: n1c(onc1Cc1cc(C(F)(F)F)ccc1)CN1CCN(c2nccnc2)CC1
• Canonical SMILES: FC(c1cccc(c1)Cc1noc(n1)CN1CCN(CC1)c1cnccn1)(F)F
• InChI: InChI=1S/C19H19F3N6O/c20-19(21,22)15-3-1-2-14(10-15)11-16-25-18(29-26-16)13-27-6-8-28(9-7-27)17-12-23-4-5-24-17/h1-5,10,12H,6-9,11,13H2
• InChIKey: POINWPQSRPDWBA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{4-[(3-{[3-(trifluoromethyl)phenyl]methyl}-1,2,4-oxadiazol-5-yl)methyl]piperazin-1-yl}pyrazine
• IUPAC传统名: 2-{4-[(3-{[3-(trifluoromethyl)phenyl]methyl}-1,2,4-oxadiazol-5-yl)methyl]piperazin-1-yl}pyrazine
• 别名: 2-[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): 2.7442944
• LogD (pH = 7.4): 3.0648024
• Log P: 3.0708911
• 摩尔折射率: 102.4121 cm^3
• 极化性: 36.880474 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: 1.9
• LOG S: -3.73
• 极化表面积: 71.18 Å^2
• 可自由旋转的化学键: 5