(5Z)-4,5-dihydro-N’-hydroxy-1,3-diphenyl-1H-pyrazole-5-carboxamidine | 1404223-18-2

• 分子结构分类: 有机化合物 - 有机杂环化合物 - 唑类
• 英文名称: (5Z)-4,5-dihydro-N’-hydroxy-1,3-diphenyl-1H-pyrazole-5-carboxamidine
• 英文别名: N'-hydroxy-2,5-diphenyl-3,4-dihydropyrazole-3-carboximidamide
• CAS: 1404223-18-2
• 化学式: C₁₆H₁₆N₄O
• 分子量: 280.329
• InChiKey: RLBFMLSSEMSJFU-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  2.7
• 重原子数：
  21
• 可旋转键数：
  3
• 环数：
  3.0
• sp3杂化的碳原子比例：
  0.12
• 拓扑面积：
  74.2
• 氢给体数：
  2
• 氢受体数：
  4

反应信息

• 作为反应物：
  描述：

  (5Z)-4,5-dihydro-N’-hydroxy-1,3-diphenyl-1H-pyrazole-5-carboxamidine 、 藜芦酸 在 盐酸-N-乙基-Nˊ-(3-二甲氨基丙基)碳二亚胺 作用下， 以 二氯甲烷 为溶剂， 反应 0.5h， 以55%的产率得到5-(3,4-dimethoxyphenyl)-3-(1,3-diphenyl-4,5-dihydro-1H-pyrazol-5-yl)-1,2,4-oxadiazole
  参考文献：
  名称：

  Novel pyrazoline amidoxime and their 1,2,4-oxadiazole analogues: Synthesis and pharmacological screening

  摘要：

  A novel series of pyrazoline amidoxime (2a-d) and pyrazoly-1,2,4-oxadiazole (3a-p) and (4) of pharmacological significance have been synthesised. Structures of newly synthesised compounds were characterized by spectral studies. New compounds were screened for their in vitro antioxidant, antimicrobial and antiinflammatory activities. Among the synthesized compounds, compound 2a, 31 and 30 were found to be active antimicrobial agents in addition to having potent antioxidant activity, while the compound 3f showed promising antiinflammatory activity in comparison with standard drug. (c) 2013 Elsevier Ltd. All rights reserved.

  DOI：

  10.1016/j.bmcl.2013.06.042
• 作为产物：
  描述：

  苯甲醛苯腙 在 盐酸羟胺 、 chloroamine-T 、 sodium carbonate 作用下， 以 乙醇 、 水 为溶剂， 反应 3.0h， 生成 (5Z)-4,5-dihydro-N’-hydroxy-1,3-diphenyl-1H-pyrazole-5-carboxamidine
  参考文献：
  名称：

  Novel pyrazoline amidoxime and their 1,2,4-oxadiazole analogues: Synthesis and pharmacological screening

  摘要：

  A novel series of pyrazoline amidoxime (2a-d) and pyrazoly-1,2,4-oxadiazole (3a-p) and (4) of pharmacological significance have been synthesised. Structures of newly synthesised compounds were characterized by spectral studies. New compounds were screened for their in vitro antioxidant, antimicrobial and antiinflammatory activities. Among the synthesized compounds, compound 2a, 31 and 30 were found to be active antimicrobial agents in addition to having potent antioxidant activity, while the compound 3f showed promising antiinflammatory activity in comparison with standard drug. (c) 2013 Elsevier Ltd. All rights reserved.

  DOI：

  10.1016/j.bmcl.2013.06.042

文献信息

• Molecular docking and vibrational spectroscopy studies of (E)-N′-hydroxy-1,3-diphenyl-4,5-dihydro-1H-pyrazole-5-carboximidamide
  作者：Yusuf Sert、Halil Gökce、Chandra、M. Mahendra、N. Srikantamurthy、Çağrı Çırak

  DOI：10.1016/j.molstruc.2019.02.019

  日期：2019.5

  highest occupied molecular orbital (HOMO) and the lowest unoccupied molecular orbital (LUMO) energies and clouds were obtained and evaluated. Additionally, molecular docking studies for potent pyruvate kinase activators (PDB codes: 4RPP, 4FXJ, 4QG6, 4WJ8) and previously used targets (PDB codes: 2QU5, 2W1G and 2VTO-three different cancers related proteins) were employed for docking by AutoDock Vina

  摘要 (E)-N'-Hydroxy-1,3-diphenyl-4,5-dihydro-1H-pyrazole-5-carboximiDAmide 的实验（FT-IR 和激光-拉曼光谱）和理论（DFT 研究）振动模式进行了详细研究。FT-IR 和激光拉曼数据分别在 4000-400 cm-1 和 4000-100 cm-1 的固相范围内收集。优化的结构参数和频率值是使用 DFT/B3LYP 和 DFT/M06-2X 化学方法在 Gaussian 09W 软件设置的 6–311++G (d,p) 基础上进行理论计算的。理论频率分配和势能分布 (PED) 分析由 VEDA 4 程序执行。通过优化的结构，获得并评估了最高占据分子轨道（HOMO）和最低未占据分子轨道（LUMO）能量和云。此外，