C-{5-[1-[Bis-(4-methoxy-phenyl)-methyl]-7-(4-methyl-piperazin-1-ylmethyl)-1,4-dihydro-indeno[1,2-c]pyrazol-3-yl]-thiophen-2-yl}-methylamine | 866852-78-0

• 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: C-{5-[1-[Bis-(4-methoxy-phenyl)-methyl]-7-(4-methyl-piperazin-1-ylmethyl)-1,4-dihydro-indeno[1,2-c]pyrazol-3-yl]-thiophen-2-yl}-methylamine
• CAS: 866852-78-0
• 化学式: C₃₆H₃₉N₅O₂S
• 分子量: 605.804
• InChiKey: OFMHLEIFNAILHP-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  6.04
• 重原子数：
  44.0
• 可旋转键数：
  9.0
• 环数：
  7.0
• sp3杂化的碳原子比例：
  0.31
• 拓扑面积：
  68.78
• 氢给体数：
  1.0
• 氢受体数：
  8.0

反应信息

• 作为反应物：
  描述：

  C-{5-[1-[Bis-(4-methoxy-phenyl)-methyl]-7-(4-methyl-piperazin-1-ylmethyl)-1,4-dihydro-indeno[1,2-c]pyrazol-3-yl]-thiophen-2-yl}-methylamine 在 盐酸 作用下， 以 乙醇 、 二氯甲烷 、 乙酸乙酯 为溶剂， 生成 1-{5-[7-(4-methyl-piperazin-1-ylmethyl)-1,4-dihydro-indeno[1,2-c]pyrazol-3-yl]-thiophen-2-ylmethyl}-3-phenyl-urea
  参考文献：
  名称：

  1,4-Dihydroindeno[1,2-c]pyrazoles as novel multitargeted receptor tyrosine kinase inhibitors

  摘要：

  A series of 1,4-dihydroindeno[1,2-c]pyrazoles with a 3-thiophene substituent carrying a urea-type side chain were identified as potent multitargeted (VEGFR and PDGFR families) receptor tyrosine kinase inhibitors. A KDR homology model suggested that the urea moiety is able to interact with a recognition motif in the hydrophobic specificity pocket of the enzyme. (c) 2006 Elsevier Ltd. All rights reserved.

  DOI：

  10.1016/j.bmcl.2006.05.066
• 作为产物：
  描述：

  {5-[1-[Bis-(4-methoxy-phenyl)-methyl]-7-(4-methyl-piperazin-1-ylmethyl)-1,4-dihydro-indeno[1,2-c]pyrazol-3-yl]-thiophen-2-yl}-methanol 在 叠氮磷酸二苯酯 、 1,8-二氮杂双环[5.4.0]十一碳-7-烯 、 三苯基膦 作用下， 以 四氢呋喃 为溶剂， 生成 C-{5-[1-[Bis-(4-methoxy-phenyl)-methyl]-7-(4-methyl-piperazin-1-ylmethyl)-1,4-dihydro-indeno[1,2-c]pyrazol-3-yl]-thiophen-2-yl}-methylamine
  参考文献：
  名称：

  1,4-Dihydroindeno[1,2-c]pyrazoles as novel multitargeted receptor tyrosine kinase inhibitors

  摘要：

  A series of 1,4-dihydroindeno[1,2-c]pyrazoles with a 3-thiophene substituent carrying a urea-type side chain were identified as potent multitargeted (VEGFR and PDGFR families) receptor tyrosine kinase inhibitors. A KDR homology model suggested that the urea moiety is able to interact with a recognition motif in the hydrophobic specificity pocket of the enzyme. (c) 2006 Elsevier Ltd. All rights reserved.

  DOI：

  10.1016/j.bmcl.2006.05.066