| 1303445-55-7

• 分子结构分类: 有机化合物 - 有机杂环化合物 - 吡啶及其衍生物
• CAS: 1303445-55-7
• 化学式: C₂₂H₁₈F₆N₄O
• 分子量: 468.402
• InChiKey: HEKGUMKPKFLQSS-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  5.31
• 重原子数：
  33.0
• 可旋转键数：
  5.0
• 环数：
  3.0
• sp3杂化的碳原子比例：
  0.18
• 拓扑面积：
  80.04
• 氢给体数：
  3.0
• 氢受体数：
  4.0

反应信息

• 作为反应物：
  描述：

  甲酸 、 反应 20.0h， 以30 mg的产率得到N-[3,5-bis(trifluoromethyl)benzyl]-5-methyl-7-phenyl-[1,2,4]triazolo[4,3-a]pyridine-6-carboxamide
  参考文献：
  名称：

  Non-peptide NK1 receptor ligands based on the 4-phenylpyridine moiety

  摘要：

  The quinoline nucleus of the previously described 4-phenylquinoline-3-carboxamides NK1 receptor ligands 7 has been transformed into either substituted or azole-(i.e., triazole or tetrazole) fused pyridine moieties of compounds 9 and 10, respectively, in order to obtain NK1 receptor ligands showing lower molecular weight or higher hydrophilicity. The program of molecular manipulations produced NK1 receptor ligands showing affinity in the nanomolar range. In particular, 4-methyl-1-piperazinyl derivative 9j showed an IC50 value of 4.8 nM and was proved to behave as a NK1 antagonist blocking Sar(9)-SP-sulfone induced proliferation and migration of microvascular endothelial cells. Therefore, compound 9j has been labeled with [C-11]CH3I (t(1/2) = 20.4 min, beta(+) = 99.8%) starting from the corresponding des-methyl precursor 9i using with a radiochemical yield of about 10% (not decay corrected) and a specific radioactivity > 1 Ci/mu mol in order to be used as a radiotracer in next PET studies. (C) 2011 Elsevier Ltd. All rights reserved.

  DOI：

  10.1016/j.bmc.2011.02.031
• 作为产物：
  描述：

  在 一水合肼 、 三乙胺 、 间氯过氧苯甲酸 、 三氯氧磷 作用下， 以 乙醇 、 二氯甲烷 、 氯仿 为溶剂， 反应 16.0h， 生成
  参考文献：
  名称：

  Non-peptide NK1 receptor ligands based on the 4-phenylpyridine moiety

  摘要：

  The quinoline nucleus of the previously described 4-phenylquinoline-3-carboxamides NK1 receptor ligands 7 has been transformed into either substituted or azole-(i.e., triazole or tetrazole) fused pyridine moieties of compounds 9 and 10, respectively, in order to obtain NK1 receptor ligands showing lower molecular weight or higher hydrophilicity. The program of molecular manipulations produced NK1 receptor ligands showing affinity in the nanomolar range. In particular, 4-methyl-1-piperazinyl derivative 9j showed an IC50 value of 4.8 nM and was proved to behave as a NK1 antagonist blocking Sar(9)-SP-sulfone induced proliferation and migration of microvascular endothelial cells. Therefore, compound 9j has been labeled with [C-11]CH3I (t(1/2) = 20.4 min, beta(+) = 99.8%) starting from the corresponding des-methyl precursor 9i using with a radiochemical yield of about 10% (not decay corrected) and a specific radioactivity > 1 Ci/mu mol in order to be used as a radiotracer in next PET studies. (C) 2011 Elsevier Ltd. All rights reserved.

  DOI：

  10.1016/j.bmc.2011.02.031