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

• ChemBase编号: 95754
• 分子式: C14H7ClF6N4O
• 平均质量: 396.6749992
• 单一同位素质量: 396.02125786
• SMILES: n1c(c(c(n1C)Cl)c1nc(no1)c1ccc(cc1)C(F)(F)F)C(F)(F)F
• Canonical SMILES: Cn1nc(c(c1Cl)c1onc(n1)c1ccc(cc1)C(F)(F)F)C(F)(F)F
• InChI: InChI=1S/C14H7ClF6N4O/c1-25-10(15)8(9(23-25)14(19,20)21)12-22-11(24-26-12)6-2-4-7(5-3-6)13(16,17)18/h2-5H,1H3
• InChIKey: VTPCSSJCCWHPJP-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• MDL号: MFCD01312362
• PubChem SID: 162082403
• PubChem CID: 2780338

理论计算性质

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 4.8929954
• LogD (pH = 7.4): 4.8929954
• Log P: 4.8929954
• 摩尔折射率: 112.4715 cm^3
• 极化性: 29.251034 Å^3
• 极化表面积: 56.74 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true