3-(3-methyl-1-benzofuran-2-yl)-1-phenyl-1H-pyrazole-4-carbaldehyde

• 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-(3-methyl-1-benzofuran-2-yl)-1-phenyl-1H-pyrazole-4-carbaldehyde
• 英文别名: 3-(3-Methyl-1-benzofuran-2-yl)-1-phenylpyrazole-4-carbaldehyde
• 化学式: C₁₉H₁₄N₂O₂
• 分子量: 302.332
• InChiKey: NFNSABDJOMRBQG-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  3.8
• 重原子数：
  23
• 可旋转键数：
  3
• 环数：
  4.0
• sp3杂化的碳原子比例：
  0.05
• 拓扑面积：
  48
• 氢给体数：
  0
• 氢受体数：
  3

反应信息

• 作为反应物：
  描述：

  3-(3-methyl-1-benzofuran-2-yl)-1-phenyl-1H-pyrazole-4-carbaldehyde 、 异氰酸叔丁酯 、 乙烷,三氯氟- 在 叠氮基三甲基硅烷 作用下， 以 甲醇 为溶剂， 反应 6.17h， 以75%的产率得到N-((1-tert-butyl-1H-tetrazol-5-yl)(3-(3-methylbenzofuran-2-yl)-1-phenyl-1H-pyrazol-4-yl)methyl)-4-methylaniline
  参考文献：
  名称：

  Synthesis, biological evaluation and molecular dynamic simulations of novel Benzofuran-tetrazole derivatives as potential agents against Alzheimer’s disease

  摘要：

  A series of novel Benzofuran-tetrazole derivatives were successfully synthesised by integrating multicomponent Ugi-azide reaction with the molecular hybridization approach. Interestingly, a number of synthesized derivatives (5c, 5d, 5i, 5l, 5q and 5s) exhibited significant reduction of aggregation of "human" amyloid beta peptide, expressing on transgenic Caenorhabditis elegans (C. elegans) strain CL4176. Further, in silico docking results have evidenced the exquisite interaction of active compounds with the help of TcAChE-E2020 complex. These findings underscore the potential of these hybrids as lead molecules against Alzheimers's disease.

  DOI：

  10.1016/j.bmcl.2018.11.005
• 作为产物：
  描述：

  1-(3-甲基-苯并呋喃基)乙酮 在 溶剂黄146 、 三氯氧磷 作用下， 以 乙醇 、 氯仿 为溶剂， 反应 8.0h， 生成 3-(3-methyl-1-benzofuran-2-yl)-1-phenyl-1H-pyrazole-4-carbaldehyde
  参考文献：
  名称：

  Synthesis, biological evaluation and molecular dynamic simulations of novel Benzofuran-tetrazole derivatives as potential agents against Alzheimer’s disease

  摘要：

  A series of novel Benzofuran-tetrazole derivatives were successfully synthesised by integrating multicomponent Ugi-azide reaction with the molecular hybridization approach. Interestingly, a number of synthesized derivatives (5c, 5d, 5i, 5l, 5q and 5s) exhibited significant reduction of aggregation of "human" amyloid beta peptide, expressing on transgenic Caenorhabditis elegans (C. elegans) strain CL4176. Further, in silico docking results have evidenced the exquisite interaction of active compounds with the help of TcAChE-E2020 complex. These findings underscore the potential of these hybrids as lead molecules against Alzheimers's disease.

  DOI：

  10.1016/j.bmcl.2018.11.005

文献信息

• Aruna Kumar; Prakash; Kumaraswamy, Indian Journal of Chemistry - Section B Organic and Medicinal Chemistry, 2007, vol. 46, # 2, p. 336 - 343
  作者：Aruna Kumar、Prakash、Kumaraswamy、Nandeshwarappa、Sherigara、Mahadevan

  DOI：——

  日期：——