5-(heptafluoropropyl)-1-phenyl-3-(trifluoromethyl)-1H-pyrazole

• ChemBase编号: 94655
• 分子式: C13H6F10N2
• 平均质量: 380.184172
• 单一同位素质量: 380.0371304
• SMILES: n1c(C(F)(F)F)cc(n1c1ccccc1)C(C(C(F)(F)F)(F)F)(F)F
• Canonical SMILES: FC(c1nn(c(c1)C(C(C(F)(F)F)(F)F)(F)F)c1ccccc1)(F)F
• InChI: InChI=1S/C13H6F10N2/c14-10(15,12(19,20)13(21,22)23)9-6-8(11(16,17)18)24-25(9)7-4-2-1-3-5-7/h1-6H
• InChIKey: VGGSGZKRTOUGOP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-(heptafluoropropyl)-1-phenyl-3-(trifluoromethyl)-1H-pyrazole
• IUPAC传统名: 5-(heptafluoropropyl)-1-phenyl-3-(trifluoromethyl)pyrazole
• 别名: 5(3)-(Heptafluoropropyl)-1-phenyl-3(5)-(trifluoromethyl)pyrazole 97%

登记号

• MDL号: MFCD00156052
• PubChem SID: 162081309
• PubChem CID: 2774949

理论计算性质

• 质子受体: 1
• 质子供体: 0
• LogD (pH = 5.5): 5.521898
• LogD (pH = 7.4): 5.5218983
• Log P: 5.5218983
• 摩尔折射率: 65.2086 cm^3
• 极化性: 23.513353 Å^3
• 极化表面积: 17.82 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: false

分子性质

安全信息

• 保存注意事项: Irritant