1-[3,5-bis(heptafluoropropyl)-1H-pyrazol-1-yl]-2,2,3,3,4,4,5,5,5-nonafluoropentan-1-one

• ChemBase编号: 100905
• 分子式: C14HF23N2O
• 平均质量: 650.1338136
• 单一同位素质量: 649.97216172
• SMILES: n1c(cc(n1C(=O)C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)C(F)(F)C(F)(F)C(F)(F)F)C(C(C(F)(F)F)(F)F)(F)F
• Canonical SMILES: O=C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)n1nc(cc1C(C(C(F)(F)F)(F)F)(F)F)C(C(C(F)(F)F)(F)F)(F)F
• InChI: InChI=1S/C14HF23N2O/c15-5(16,9(23,24)12(29,30)31)2-1-3(6(17,18)10(25,26)13(32,33)34)39(38-2)4(40)7(19,20)8(21,22)11(27,28)14(35,36)37/h1H
• InChIKey: KJWBVBZKXCMDCM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[3,5-bis(heptafluoropropyl)-1H-pyrazol-1-yl]-2,2,3,3,4,4,5,5,5-nonafluoropentan-1-one
• IUPAC传统名: 1-[3,5-bis(heptafluoropropyl)pyrazol-1-yl]-2,2,3,3,4,4,5,5,5-nonafluoropentan-1-one
• 别名: 1-Nonafluoropentanoyl-3,5-bis(heptafluoro-n-propyl)pyrazole

登记号

• MDL号: MFCD00155888
• PubChem SID: 162087940
• PubChem CID: 2775837

理论计算性质

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 7.695615
• LogD (pH = 7.4): 7.695615
• Log P: 7.695615
• 摩尔折射率: 74.1548 cm^3
• 极化性: 27.881239 Å^3
• 极化表面积: 34.89 Å^2
• 可自由旋转的化学键: 10
• 里宾斯基五规则: false

分子性质

安全信息

• 保存注意事项: Irritant