1,4-bis(3',5'-dimethylpyrazol-1'-yl)-2,3,5,6-tetrafluorobenzene | 148807-14-1

• 分子结构分类: 有机化合物 - 有机杂环化合物 - 唑类
• 英文名称: 1,4-bis(3',5'-dimethylpyrazol-1'-yl)-2,3,5,6-tetrafluorobenzene
• 英文别名: 1,1'-(2,3,5,6-Tetrafluoro-1,4-phenylene)bis(3,5-dimethyl-1H-pyrazole)；1-[4-(3,5-dimethylpyrazol-1-yl)-2,3,5,6-tetrafluorophenyl]-3,5-dimethylpyrazole
• CAS: 148807-14-1
• 化学式: C₁₆H₁₄F₄N₄
• 分子量: 338.308
• InChiKey: PZVSRIGWARPCSY-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  3.9
• 重原子数：
  24
• 可旋转键数：
  2
• 环数：
  3.0
• sp3杂化的碳原子比例：
  0.25
• 拓扑面积：
  35.6
• 氢给体数：
  0
• 氢受体数：
  6

反应信息

• 作为反应物：
  描述：

  1,4-bis(3',5'-dimethylpyrazol-1'-yl)-2,3,5,6-tetrafluorobenzene 在 硫酸 、 硝酸 作用下， 以95.8%的产率得到1,4-bis(3',5'-dimethyl-4'-nitropyrazol-1')-2,3,5,6-tetrafluorobenzene
  参考文献：
  名称：

  Henrie, Robert N.; Yeager, Walter H., Heterocycles, 1993, vol. 35, # 1, p. 415 - 426

  摘要：

  DOI：
• 作为产物：
  描述：

  五氨基氟丙基氢氧吡啶 在 肼 作用下， 以 乙醇 为溶剂， 反应 7.0h， 生成 1,4-bis(3',5'-dimethylpyrazol-1'-yl)-2,3,5,6-tetrafluorobenzene
  参考文献：
  名称：

  Henrie, Robert N.; Yeager, Walter H., Heterocycles, 1993, vol. 35, # 1, p. 415 - 426

  摘要：

  DOI：

文献信息

• Aromatic propellenes. Part 3. NMR, X-ray crystallography and semi-empirical calculations on the conformational isomerism of 1,2,4,5-tetrakis (pyrazol-1?-yl)-3,6-bis(3?,5?-dimethylpyrazol-1?-yl) benzene
  作者：Concepcion Foces-Foces、Cristina Fern�ndez-Casta�o、Rosa Mar�a Claramunt、Consuelo Escol�stico、Jos� Elguero

  DOI：10.1002/(sici)1099-1395(199610)9:10<717::aid-poc837>3.0.co;2-t

  日期：1996.10

  The molecular and crystal structures of two crystalline forms of 1,2,4,5-tetrakis(pyrazol-1'-yl)-3,6-bis(3 '',5 ''-dimethylpyrazol-1 ''-yl) benzene and one inclusion complex with two molecules of acetic acid were determined by x-ray analysis. The acetic acid forms dimers through symmetry centers and the only interactions in the structures are mainly due to weak C-H ... N interactions. All 14 possible conformations of the pyrazole with regard to the benzene ring were explored by means of AM1 semi-empirical calculations, The observed conformation in the crystal structures agrees fairly well with the most stable conformation which presents the pyrazole rings with the N(2) alternating between both sides of the phenyl plane. These calculations allow one to identify the minor isomer present in solution together with the major isomer corresponding to the crystal structure.