1-benzoyl-3,5-bis(heptafluoropropyl)-1H-pyrazole

• ChemBase编号: 93489
• 分子式: C16H6F14N2O
• 平均质量: 508.2092848
• 单一同位素质量: 508.0256579
• SMILES: O=C(n1nc(cc1C(C(C(F)(F)F)(F)F)(F)F)C(C(F)(C(F)(F)F)F)(F)F)c1ccccc1
• Canonical SMILES: O=C(n1nc(cc1C(C(C(F)(F)F)(F)F)(F)F)C(C(C(F)(F)F)(F)F)(F)F)c1ccccc1
• InChI: InChI=1S/C16H6F14N2O/c17-11(18,13(21,22)15(25,26)27)8-6-9(12(19,20)14(23,24)16(28,29)30)32(31-8)10(33)7-4-2-1-3-5-7/h1-6H
• InChIKey: DGBYBXYRVSOLPD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-benzoyl-3,5-bis(heptafluoropropyl)-1H-pyrazole
• IUPAC传统名: 1-benzoyl-3,5-bis(heptafluoropropyl)pyrazole
• 别名: 1-Benzoyl-3,5-bis(heptafluoropropyl)pyrazole

登记号

• MDL号: MFCD00153642
• PubChem SID: 162080174
• PubChem CID: 2735976

理论计算性质

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 6.3155327
• LogD (pH = 7.4): 6.3155327
• Log P: 6.3155327
• 摩尔折射率: 79.8111 cm^3
• 极化性: 28.602423 Å^3
• 极化表面积: 34.89 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: false

分子性质

安全信息

• 保存注意事项: Irritant