3-(4-(hexadecyloxy)phenyl)-5-methyl-1H-pyrazole | 1198620-10-8

• 分子结构分类: 有机化合物 - 有机杂环化合物 - 唑类
• 英文名称: 3-(4-(hexadecyloxy)phenyl)-5-methyl-1H-pyrazole
• 英文别名: 3-(4-hexadecoxyphenyl)-5-methyl-1H-pyrazole
• CAS: 1198620-10-8
• 化学式: C₂₆H₄₂N₂O
• 分子量: 398.632
• InChiKey: LPXSZINKCOBVIT-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  10
• 重原子数：
  29
• 可旋转键数：
  17
• 环数：
  2.0
• sp3杂化的碳原子比例：
  0.65
• 拓扑面积：
  37.9
• 氢给体数：
  1
• 氢受体数：
  2

反应信息

• 作为产物：
  描述：

  4-hexadecoxyphenyl butane-1,3-dione 在 盐酸 、 一水合肼 作用下， 以 四氢呋喃 、 乙醇 、 水 为溶剂， 反应 12.08h， 生成 3-(4-(hexadecyloxy)phenyl)-5-methyl-1H-pyrazole
  参考文献：
  名称：

  Calamitic metallomesogens derived from unsymmetric pyrazoles

  摘要：

  Three series of copper(II) complexes 1a-1c derived from unsymmetric pyrazoles 2a-2c were prepared and their mesomorphic properties investigated. The mesomorphic behavior of compounds was studied by differential scanning calorimetry, polarizing optical microscopy, and powder X-ray diffractometry. The crystal and molecular structures of mesogenic copper complex (2a; n=10) of 3-[4-decyloxyphenyl]-1H-pyrazole were determined by means of X-ray structural analysis. It crystallizes in the triclinic space group p-1, with a=4.0890(1) angstrom, b=18.0167(2) angstrom, c=25.5015(5) angstrom, and Z=2. The geometry at copper center was not perfectly square planar. A weak intermolecular H-bond (d=2.36 angstrom) between Cl1 and H2 atoms and pi-pi interaction (ca. 3.45-3.55 angstrom) was also observed. All their precursors 2a-2c were not mesogenic. In contrast. copper complexes 1a formed nematic or smectic C phases and complexes 1b-1c formed crystalline phases. Powder X-ray diffraction experiments confirmed the presence of SmC phase. (C) 2009 Elsevier Ltd. All rights reserved.

  DOI：

  10.1016/j.tet.2009.08.062