5-(5-chloro-1-methyl-1H-pyrazol-4-yl)-3-[4-(trifluoromethyl)phenyl]-1,2,4-oxadiazole

• ChemBase编号: 95782
• 分子式: C13H8ClF3N4O
• 平均质量: 328.6770296
• 单一同位素质量: 328.03387324
• SMILES: n1c(c2c(n(C)nc2)Cl)onc1c1ccc(cc1)C(F)(F)F
• Canonical SMILES: Cn1ncc(c1Cl)c1onc(n1)c1ccc(cc1)C(F)(F)F
• InChI: InChI=1S/C13H8ClF3N4O/c1-21-10(14)9(6-18-21)12-19-11(20-22-12)7-2-4-8(5-3-7)13(15,16)17/h2-6H,1H3
• InChIKey: IPMXQYVHGBOHJW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-(5-chloro-1-methyl-1H-pyrazol-4-yl)-3-[4-(trifluoromethyl)phenyl]-1,2,4-oxadiazole
• IUPAC传统名: 5-(5-chloro-1-methylpyrazol-4-yl)-3-[4-(trifluoromethyl)phenyl]-1,2,4-oxadiazole
• 别名: 5-(5-chloro-1-methyl-1H-pyrazol-4-yl)-3-[4-(trifluoromethyl)phenyl]-1,2,4-oxadiazole

登记号

• MDL号: MFCD02179954
• PubChem SID: 162082431
• PubChem CID: 2780385

理论计算性质

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 3.627552
• LogD (pH = 7.4): 3.6275582
• Log P: 3.6275585
• 摩尔折射率: 106.8698 cm^3
• 极化性: 27.728868 Å^3
• 极化表面积: 56.74 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true