(Z)-4-(((2-hydroxyphenyl)amino)(phenyl)methylene)-3-methyl-1-phenyl-1H-pyrazol-5(4H)-one | 495397-43-8

• 分子结构分类: 有机化合物 - 苯类化合物 - 苯和取代衍生物
• 英文名称: (Z)-4-(((2-hydroxyphenyl)amino)(phenyl)methylene)-3-methyl-1-phenyl-1H-pyrazol-5(4H)-one
• 英文别名: 4-[(Z)-(2-hydroxyphenylamino)phenylmethylene]-3-methyl-1-phenyl-2-pyrazolin-5-one；(4Z)-4-[(2-hydroxyanilino)-phenylmethylidene]-5-methyl-2-phenylpyrazol-3-one
• CAS: 495397-43-8
• 化学式: C₂₃H₁₉N₃O₂
• 分子量: 369.423
• InChiKey: RRWNTYRBOUUTBZ-DQRAZIAOSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  4.64
• 重原子数：
  28.0
• 可旋转键数：
  4.0
• 环数：
  4.0
• sp3杂化的碳原子比例：
  0.04
• 拓扑面积：
  64.93
• 氢给体数：
  2.0
• 氢受体数：
  4.0

反应信息

• 作为产物：
  描述：

  2-氨基苯酚 、 4-苯甲酰基-3-甲基-1-苯基-2-吡唑-5-酮 以 乙醇 为溶剂， 反应 4.0h， 生成 (Z)-4-(((2-hydroxyphenyl)amino)(phenyl)methylene)-3-methyl-1-phenyl-1H-pyrazol-5(4H)-one
  参考文献：
  名称：

  Proteasome inhibition and cytostatic effects on human cancer cells by pyrazolone-enamines: a combined crystallographic, structural and computational study

  摘要：

  可能通过吡唑酮环和羟基的氢键作用，或者通过共轭平面的插层作用来进行相互作用。

  DOI：

  10.1039/c4nj01906g

文献信息

• Crystal Structure and Characterization of Novel Schiff Base: (Z)-4-(((2-hydroxy phenyl)amino)(phenyl)methylene)-3-methyl-1-phenyl-1H-pyrazol-5(4H)-one
  作者：M. Gowri、C. Jayabalakrishnan、T. Srinivasan、D. Velmurugan

  DOI：10.1080/15421406.2012.703033

  日期：2012.12.13

  The crystal structure of the amine tautomer of the new Schiff base derived from 5-methyl-2-phenyl-4-benzoyl pyrazolin-3-one with 2-amino phenol was obtained using single crystal X-ray diffraction (XRD). Weak interactions including intermolecular forces, metal-ion coordination, electrostatic forces, van der Waals interactions, and donor-acceptor interactions are responsible for the organized entities of higher complexity.A novel Schiff base crystal: (Z)-4-(((2-hydroxy phenyl) amino)(phenyl) methylene)-3-methyl-1-phenyl-1H-pyrazol-5(4H)-one was synthesized and grown from alcoholic solution. Single crystal X-ray diffraction (XRD) shows that the compound crystallizes in the triclinic crystal system with space group p-1 with a = 7.1822(3) angstrom, b = 11.0015(4) angstrom, c = 13.6353(5) angstrom; alpha = 111.715(10)degrees, beta = 92.255 (2)degrees, gamma = 106.002 (2)degrees, and Z = 2. FTIR, UV/Vis, H-1 NMR, and CHN have been employed to characterize the crystal. Thermal stability and the weak interactions among the neutral entities have also been investigated.
• Proteasome inhibition and cytostatic effects on human cancer cells by pyrazolone-enamines: a combined crystallographic, structural and computational study
  作者：Xingchen Yan、Jiakun Xu、Xiaojing Wu、Zhongyu Zhang、Xia Zhang、Yuhua Fan、Caifeng Bi

  DOI：10.1039/c4nj01906g

  日期：——

  Interactions are possibly through hydrogen bonding of the pyrazolone ring and the hydroxyl, or the intercalation of conjugated plane.

  可能通过吡唑酮环和羟基的氢键作用，或者通过共轭平面的插层作用来进行相互作用。