2-(4-(1-(2-chloro-3-(trifluoromethyl)benzamido)ethyl)-1-(pyrimidin-2-yl)-1H-1,2,3-triazol-5-yl)ethylmethanesulfonate

• 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: 2-(4-(1-(2-chloro-3-(trifluoromethyl)benzamido)ethyl)-1-(pyrimidin-2-yl)-1H-1,2,3-triazol-5-yl)ethylmethanesulfonate
• 英文别名: N-(1-(1-(2-Pyrimidinyl)-5-(2-(mesyloxy)ethyl)-1H-1,2,3-triazole-4-yl)ethyl)-2-chloro-3-(trifluoromethyl)benzamide；2-[5-[1-[[2-chloro-3-(trifluoromethyl)benzoyl]amino]ethyl]-3-pyrimidin-2-yltriazol-4-yl]ethyl methanesulfonate
• 化学式: C₁₉H₁₈ClF₃N₆O₄S
• 分子量: 518.904
• InChiKey: VFPFDESPXLEEJX-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  2.4
• 重原子数：
  34
• 可旋转键数：
  8
• 环数：
  3.0
• sp3杂化的碳原子比例：
  0.32
• 拓扑面积：
  137
• 氢给体数：
  1
• 氢受体数：
  11

反应信息

• 作为反应物：
  描述：

  2-(4-(1-(2-chloro-3-(trifluoromethyl)benzamido)ethyl)-1-(pyrimidin-2-yl)-1H-1,2,3-triazol-5-yl)ethylmethanesulfonate 在 sodium hydride 作用下， 以 四氢呋喃 、 mineral oil 为溶剂， 反应 3.0h， 以75%的产率得到(2-chloro-3-(trifluoromethyl)phenyl)(4-methyl-1-(pyrimidin-2-yl)-1,4,6,7-tetrahydro-5H-[1,2,3]triazolo[4,5-c]pyridin-5-yl)-methanone
  参考文献：
  名称：

  Allyl-Assisted, Cu(I)-Catalyzed Azide–Alkyne Cycloaddition/Allylation Reaction: Assembly of the [1,2,3]Triazolo-4,5,6,7-tetrahydropyridine Core Structure

  摘要：

  We report a Cu(I)-catalyzed azide-alkyne-allyl halide three-component reaction for a one-pot synthesis of 1,4-disubstituted 5-allyl-1,2,3-triazoles. The allyl moiety provides not only the electrophile but also a coordinating ligand to Cu, which is essential for the reaction to occur under mild conditions. A concise synthesis of a potential drug candidate 1 is realized based on this key reaction.

  DOI：

  10.1021/acs.joc.5b02174
• 作为产物：
  描述：

  2-chloro-N-(1-(5-(3-methylbut-2-en-1-yl)-1-(pyrimidin-2-yl)-1H-1,2,3-triazol-4-yl)ethyl)-3-(trifluoromethyl)benzamide 在 sodium tetrahydroborate 、 臭氧 、 三乙胺 作用下， 以 四氢呋喃 、 甲醇 为溶剂， 反应 16.0h， 生成 2-(4-(1-(2-chloro-3-(trifluoromethyl)benzamido)ethyl)-1-(pyrimidin-2-yl)-1H-1,2,3-triazol-5-yl)ethylmethanesulfonate
  参考文献：
  名称：

  Allyl-Assisted, Cu(I)-Catalyzed Azide–Alkyne Cycloaddition/Allylation Reaction: Assembly of the [1,2,3]Triazolo-4,5,6,7-tetrahydropyridine Core Structure

  摘要：

  We report a Cu(I)-catalyzed azide-alkyne-allyl halide three-component reaction for a one-pot synthesis of 1,4-disubstituted 5-allyl-1,2,3-triazoles. The allyl moiety provides not only the electrophile but also a coordinating ligand to Cu, which is essential for the reaction to occur under mild conditions. A concise synthesis of a potential drug candidate 1 is realized based on this key reaction.

  DOI：

  10.1021/acs.joc.5b02174

文献信息

• P2X7 MODULATORS
  申请人：Janssen Pharmaceutica NV

  公开号：US20150322062A1

  公开（公告）日：2015-11-12

  The present invention is directed to compounds of Formulas (I, IIa and IIb): The invention also relates to pharmaceutical compositions comprising compounds of Formulas (I, IIa and IIb). Methods of making and using the compounds of Formulas (I, IIa and IIb) are also within the scope of the invention.

  本发明涉及公式（I，IIa和IIb）的化合物：本发明还涉及包括公式（I，IIa和IIb）的化合物的制药组合物。制备和使用公式（I，IIa和IIb）的方法也在本发明的范围内。
• US2014/275015
  申请人：——

  公开号：——

  公开（公告）日：——
• US20140275015A1
  申请人：——

  公开号：US20140275015A1

  公开（公告）日：2014-09-18
• US9464084B2
  申请人：——

  公开号：US9464084B2

  公开（公告）日：2016-10-11
• [EN] P2X7 MODULATORS<br/>[FR] MODULATEURS DU RÉCEPTEUR P2X7
  申请人：JANSSEN PHARMACEUTICA NV

  公开号：WO2014152604A1

  公开（公告）日：2014-09-25

  The present invention is directed to compounds of Formulas (I, la, lla and IIb). The invention also relates to pharmaceutical compositions comprising compounds of Formulas (I, la, lla and IIb). Methods of making and using the compounds of Formulas (I, la, lla and IIb) are also within the scope of the invention.