5-methyl-3-(tridecafluorohexyl)-1H-pyrazole

• ChemBase编号: 100838
• 分子式: C10H5F13N2
• 平均质量: 400.1393416
• 单一同位素质量: 400.02451503
• SMILES: n1c(C(C(C(F)(C(F)(F)C(F)(F)C(F)(F)F)F)(F)F)(F)F)cc([nH]1)C
• Canonical SMILES: Cc1[nH]nc(c1)C(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F
• InChI: InChI=1S/C10H5F13N2/c1-3-2-4(25-24-3)5(11,12)6(13,14)7(15,16)8(17,18)9(19,20)10(21,22)23/h2H,1H3,(H,24,25)
• InChIKey: YGVRSXJNRYYOAC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-methyl-3-(tridecafluorohexyl)-1H-pyrazole
• IUPAC传统名: 3-methyl-5-(tridecafluorohexyl)-2H-pyrazole
• 别名: 3-(Perfluoro-1-hexyl)-5-(methyl)pyrazole 97%

登记号

• MDL号: MFCD00156016
• PubChem SID: 162086964
• PubChem CID: 2776179

理论计算性质

• Acid pKa: 14.110841
• 质子受体: 1
• 质子供体: 1
• LogD (pH = 5.5): 5.243888
• LogD (pH = 7.4): 5.243903
• Log P: 5.2439036
• 摩尔折射率: 53.8368 cm^3
• 极化性: 19.589785 Å^3
• 极化表面积: 28.68 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: false

分子性质

安全信息

• 保存注意事项: Irritant