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

• ChemBase编号: 95783
• 分子式: C14H7ClF6N4O
• 平均质量: 396.6749992
• 单一同位素质量: 396.02125786
• SMILES: n1c(c2c(n(C)nc2)Cl)onc1c1cc(cc(c1)C(F)(F)F)C(F)(F)F
• Canonical SMILES: Cn1ncc(c1Cl)c1onc(n1)c1cc(cc(c1)C(F)(F)F)C(F)(F)F
• InChI: InChI=1S/C14H7ClF6N4O/c1-25-10(15)9(5-22-25)12-23-11(24-26-12)6-2-7(13(16,17)18)4-8(3-6)14(19,20)21/h2-5H,1H3
• InChIKey: HTZGUDUKIUZYDT-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• MDL号: MFCD02179955
• PubChem SID: 162082432
• PubChem CID: 2780387

理论计算性质

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 4.5058756
• LogD (pH = 7.4): 4.5058823
• Log P: 4.5058823
• 摩尔折射率: 112.8435 cm^3
• 极化性: 29.241926 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