1-acetyl-3-(4-chloro)phenyl-5-(9-anthryl)-2-pyrazoline | 1337561-28-0

• 分子结构分类: 有机化合物 - 苯类化合物 - 蒽
• 英文名称: 1-acetyl-3-(4-chloro)phenyl-5-(9-anthryl)-2-pyrazoline
• 英文别名: 1-(5-(anthracen-9-yl)-3-(4-chlorophenyl)-4,5-dihydro-1H-pyrazol-1-yl)ethanone；1-[3-Anthracen-9-yl-5-(4-chlorophenyl)-3,4-dihydropyrazol-2-yl]ethanone
• CAS: 1337561-28-0
• 化学式: C₂₅H₁₉ClN₂O
• 分子量: 398.892
• InChiKey: XJTUZGSIVMGCPH-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  5.8
• 重原子数：
  29
• 可旋转键数：
  2
• 环数：
  5.0
• sp3杂化的碳原子比例：
  0.12
• 拓扑面积：
  32.7
• 氢给体数：
  0
• 氢受体数：
  2

反应信息

• 作为反应物：
  描述：

  1-acetyl-3-(4-chloro)phenyl-5-(9-anthryl)-2-pyrazoline 在 一水合肼 、 溶剂黄146 作用下， 以 乙醇 为溶剂， 反应 8.0h， 以85%的产率得到5-(anthracen-9-yl)-3-(4-chlorophenyl)-1-(1-hydrazonoethyl)-4, 5-dihydro-1H-pyrazole
  参考文献：
  名称：

  Synthesis and biological activity of some new pyrazoline and pyrimidine derivatives

  摘要：

  New series of pyrazoline 3-aryl-4,5-dihydro-1H-pyrazole-1-carbaldehydes (4-6), (aryl-4,5-dihydro-1H-pyrazol-1-yl) ethanones (9-11) and 3-aryl-4,5-dihydro-1H-pyrazoles (24 and 25) were synthesized by reacting chalcones (1-3) with hydrazine hydrate in either formic acid, acetic acid or ethanol, respectively. Also, new 6-arylpyrimidin-2-amine derivatives (32-34) were synthesized from the same chalcones. The structures of the newly synthesized compounds were established on the basis of IR, H-1 NMR, C-13 NMR, mass spectral data and elemental analyses. The compounds were evaluated for their antibacterial and antifungal activities. Three heterocycles showed relevant activity against C. albicans and some compounds also showed activity against E. coli.

  DOI：

  10.1590/s0103-50532011000700014
• 作为产物：
  描述：

  对氯苯乙酮 在 一水合肼 、 potassium hydroxide 作用下， 以 乙醇 、 水 为溶剂， 反应 12.0h， 生成 1-acetyl-3-(4-chloro)phenyl-5-(9-anthryl)-2-pyrazoline
  参考文献：
  名称：

  Synthesis and biological activity of some new pyrazoline and pyrimidine derivatives

  摘要：

  New series of pyrazoline 3-aryl-4,5-dihydro-1H-pyrazole-1-carbaldehydes (4-6), (aryl-4,5-dihydro-1H-pyrazol-1-yl) ethanones (9-11) and 3-aryl-4,5-dihydro-1H-pyrazoles (24 and 25) were synthesized by reacting chalcones (1-3) with hydrazine hydrate in either formic acid, acetic acid or ethanol, respectively. Also, new 6-arylpyrimidin-2-amine derivatives (32-34) were synthesized from the same chalcones. The structures of the newly synthesized compounds were established on the basis of IR, H-1 NMR, C-13 NMR, mass spectral data and elemental analyses. The compounds were evaluated for their antibacterial and antifungal activities. Three heterocycles showed relevant activity against C. albicans and some compounds also showed activity against E. coli.

  DOI：

  10.1590/s0103-50532011000700014

文献信息

• Study of H-bonded assemblies of the solvates of anthracene derivatives: guest effect on the crystal symmetry and spectroscopic properties
  作者：Rabia Usman、Arshad Khan、Mingliang Wang

  DOI：10.1080/10610278.2017.1284324

  日期：2017.7.3

  solvate(ANNP) (1a) with chloroform (1b) and acetic acid (1c) and a single crystal of another title compound 1-acetyl-3-(4-chloro)phenyl-5-(9-anthryl)-2-pyrazoline (ACAP) (2a) and its adduct with phenol (2b) were afforded via solution growth technique. The structure of these solids were confirmed and verified by multiple techniques such as single crystal X-ray diffraction (SCXRD) analysis, PXRD, DSC/TGA and Infrared

  摘要 标题化合物 1-乙酰基-3-萘基-5-(9-蒽基)-2-吡唑啉溶剂化物 (ANNP) (1a) 与氯仿 (1b) 和乙酸 (1c) 的两种溶剂化物和另一个标题的单晶通过溶液生长技术得到化合物 1-乙酰基-3-(4-氯)苯基-5-(9-蒽基)-2-吡唑啉 (ACAP) (2a) 及其与苯酚 (2b​​) 的加合物。这些固体的结构通过单晶 X 射线衍射 (SCXRD) 分析、PXRD、DSC/TGA 和红外光谱等多种技术得到确认和验证。结构分析表明，客体包含不仅会导致更强的氢键，还会导致 ANNP/ACAP 分子之间出现大量有利的 C–H⋯π 相互作用。与 ANNP 和 ACAP 的无客体分子相比，溶剂化物表现出对称性降低客体效应。而且，由于主客体之间氢键的形成，在溶剂化物的红外波段中观察到了特征变化。三种设计的包合物 (1b、1c、2b) 以 1:1 的化学计量比结晶***，具有不同的