1,3-bis(5-(4-(dodecyloxy)phenyl)-1H-pyrazol-3-yl)benzene | 1385138-08-8

• 分子结构分类: 有机化合物 - 有机杂环化合物 - 唑类
• 英文名称: 1,3-bis(5-(4-(dodecyloxy)phenyl)-1H-pyrazol-3-yl)benzene
• CAS: 1385138-08-8
• 化学式: C₄₈H₆₆N₄O₂
• 分子量: 731.078
• InChiKey: DEJBWAQNNDUPNM-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  14.4
• 重原子数：
  54.0
• 可旋转键数：
  28.0
• 环数：
  5.0
• sp3杂化的碳原子比例：
  0.5
• 拓扑面积：
  75.82
• 氢给体数：
  2.0
• 氢受体数：
  4.0

反应信息

• 作为产物：
  描述：

  (2Z,2'Z)-1,1'-(1,3-phenylene)bis(3-(4-(dodecyloxy)phenyl)-3-hydroxyprop-2-en-1-one) 在 溶剂黄146 、 肼 作用下， 以 四氢呋喃 为溶剂， 反应 24.0h， 以70%的产率得到1,3-bis(5-(4-(dodecyloxy)phenyl)-1H-pyrazol-3-yl)benzene
  参考文献：
  名称：

  Hydrogen-bond-assisted supramolecular 1-D tape-like structures of mesogenic bis-pyrazoles

  摘要：

  Two new series of isomeric bis-pyrazoles 1a-b are prepared, characterized, and their mesomorphic properties investigated. These pyrazoyl derivatives were obtained from the condensation of alpha,beta-diketones 2a-b with hydrazine monohydrate in refluxing THF. Two single crystallographic structures of compounds mesogenic 1a (n = 14) and nonmesogenic 1b (n = 8) were determined by X-ray analysis. Both 1a-14 and 1b-8 crystallize in a triclinic space group P-1 and monoclinic C2/c group, respectively. An extended H-bonded structure was formed in both crystal lattices, giving a pseudo 1D-polymeric tape-like structure. Derivatives 1a exhibited smectic A/C mesophases, in contrast, derivatives 1b were all nonmesogenic. The difference in mesomorphic behavior was attributed to the between linear conformation and the coplanarity of the five rings over than in 1a. The correlation between the molecular structures and the mesomorphic properties is discussed. (C) 2012 Elsevier Ltd. All rights reserved.

  DOI：

  10.1016/j.tet.2012.05.060