5-(5-{3-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl}pyridin-2-yl)pyrimidine

• ChemBase编号: 428053
• 分子式: C18H10F3N5O
• 平均质量: 369.3001096
• 单一同位素质量: 369.08374463
• SMILES: n1c(noc1c1cnc(c2cncnc2)cc1)c1cc(C(F)(F)F)ccc1
• Canonical SMILES: FC(c1cccc(c1)c1noc(n1)c1ccc(nc1)c1cncnc1)(F)F
• InChI: InChI=1S/C18H10F3N5O/c19-18(20,21)14-3-1-2-11(6-14)16-25-17(27-26-16)12-4-5-15(24-9-12)13-7-22-10-23-8-13/h1-10H
• InChIKey: JWCSVIFEIHITKX-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 3.8750174
• LogD (pH = 7.4): 3.8752131
• Log P: 3.8752158
• 摩尔折射率: 112.4321 cm^3
• 极化性: 35.240425 Å^3
• 极化表面积: 77.59 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 3.57
• LOG S: -4.94
• 极化表面积: 77.59 Å^2
• 可自由旋转的化学键: 4