4-chloro-5-methyl-3-(undecafluoropentyl)-1H-pyrazole

• ChemBase编号: 100885
• 分子式: C9H4ClF11N2
• 平均质量: 384.5768952
• 单一同位素质量: 383.98873624
• SMILES: [nH]1c(c(Cl)c(n1)C(C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)(F)F)C
• Canonical SMILES: Cc1[nH]nc(c1Cl)C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F
• InChI: InChI=1S/C9H4ClF11N2/c1-2-3(10)4(23-22-2)5(11,12)6(13,14)7(15,16)8(17,18)9(19,20)21/h1H3,(H,22,23)
• InChIKey: CNXPUJNLJOFGNG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-chloro-5-methyl-3-(undecafluoropentyl)-1H-pyrazole
• IUPAC传统名: 4-chloro-3-methyl-5-(undecafluoropentyl)-2H-pyrazole
• 别名: 4-Chloro-5-methyl-3-(perfluoropentyl)pyrazole

登记号

• MDL号: MFCD00155730
• PubChem SID: 162087823
• PubChem CID: 2736640

理论计算性质

• Acid pKa: 13.2175665
• 质子受体: 1
• 质子供体: 1
• LogD (pH = 5.5): 5.1473036
• LogD (pH = 7.4): 5.147305
• Log P: 5.1473055
• 摩尔折射率: 53.9736 cm^3
• 极化性: 19.734636 Å^3
• 极化表面积: 28.68 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