2-(1H-pyrazol-3-yl)-5-{3-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl}pyridine

• ChemBase编号: 601627
• 分子式: C17H10F3N5O
• 平均质量: 357.2894096
• 单一同位素质量: 357.08374463
• SMILES: n1c(noc1c1cnc(c2n[nH]cc2)cc1)c1cc(C(F)(F)F)ccc1
• Canonical SMILES: FC(c1cccc(c1)c1noc(n1)c1ccc(nc1)c1n[nH]cc1)(F)F
• InChI: InChI=1S/C17H10F3N5O/c18-17(19,20)12-3-1-2-10(8-12)15-23-16(26-25-15)11-4-5-13(21-9-11)14-6-7-22-24-14/h1-9H,(H,22,24)
• InChIKey: JXUSQWUCVOIMAD-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.866166
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 4.583177
• LogD (pH = 7.4): 4.5831957
• Log P: 4.583196
• 摩尔折射率: 109.0832 cm^3
• 极化性: 33.85044 Å^3
• 极化表面积: 80.49 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: 5
• 质子供体: 1
• Log P: 4.17
• LOG S: -5.37
• 极化表面积: 80.49 Å^2
• 可自由旋转的化学键: 4