N'-[1-(5-Hydroxy-3-methyl-1-phenyl-1H-pyrazol-4-yl)-1-phenyl-meth-(E)-ylidene]-hydrazinecarbodithioic acid methyl ester | 289035-21-8

• 分子结构分类: 有机化合物 - 有机杂环化合物 - 唑类
• 英文名称: N'-[1-(5-Hydroxy-3-methyl-1-phenyl-1H-pyrazol-4-yl)-1-phenyl-meth-(E)-ylidene]-hydrazinecarbodithioic acid methyl ester
• CAS: 289035-21-8
• 化学式: C₁₉H₁₈N₄OS₂
• 分子量: 382.51
• InChiKey: KPZKPLMEAOCASL-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  3.88
• 重原子数：
  26.0
• 可旋转键数：
  4.0
• 环数：
  3.0
• sp3杂化的碳原子比例：
  0.11
• 拓扑面积：
  62.44
• 氢给体数：
  2.0
• 氢受体数：
  6.0

反应信息

• 作为反应物：
  描述：

  N'-[1-(5-Hydroxy-3-methyl-1-phenyl-1H-pyrazol-4-yl)-1-phenyl-meth-(E)-ylidene]-hydrazinecarbodithioic acid methyl ester 生成 1-phenyl-3-methyl-4-benzyl-5-one-pyrazole S-methyl thiosemicarbazone
  参考文献：
  名称：

  Crystal structure and photochromism of 1-phenyl-3-methyl-4-benzyl-5-one-pyrazole S-methyl thiosemicarbazone

  摘要：

  A new organic photochromic compound containing pyrazolone-ring photochromic functional unit: 1-phenyl-3-methyl-4-benzyl-5-one pyrazole S-methyl thiosemicarbazone (PMBP-smtsc) was synthesized. The photochromic properties and photochemical kinetics of PMBP-smtse have been studied by UV reflectance spectra under irradiation of 365 nm light. The crystal structure analyses of photocolored product show the photochromism is due to the photoisomerization from enol form to keto form through an intermolecular proton transfer. (C) 2003 Elsevier Science B.V. All rights reserved.

  DOI：

  10.1016/s0022-2860(03)00251-5
• 作为产物：
  描述：

  1-phenyl-3-methyl-4-benzyl-5-one-pyrazole S-methyl thiosemicarbazone 生成 N'-[1-(5-Hydroxy-3-methyl-1-phenyl-1H-pyrazol-4-yl)-1-phenyl-meth-(E)-ylidene]-hydrazinecarbodithioic acid methyl ester
  参考文献：
  名称：

  Crystal structure and photochromism of 1-phenyl-3-methyl-4-benzyl-5-one-pyrazole S-methyl thiosemicarbazone

  摘要：

  A new organic photochromic compound containing pyrazolone-ring photochromic functional unit: 1-phenyl-3-methyl-4-benzyl-5-one pyrazole S-methyl thiosemicarbazone (PMBP-smtsc) was synthesized. The photochromic properties and photochemical kinetics of PMBP-smtse have been studied by UV reflectance spectra under irradiation of 365 nm light. The crystal structure analyses of photocolored product show the photochromism is due to the photoisomerization from enol form to keto form through an intermolecular proton transfer. (C) 2003 Elsevier Science B.V. All rights reserved.

  DOI：

  10.1016/s0022-2860(03)00251-5