methyl 3-(4-(1,2,4-triazol-1(5H)-yl)phenyl)acrylate | 1295583-28-6

• 分子结构分类: 有机化合物 - 苯丙烷和聚酮 - 肉桂酸及其衍生物
• 英文名称: methyl 3-(4-(1,2,4-triazol-1(5H)-yl)phenyl)acrylate
• 英文别名: methyl (E)-3-[4-(1H-1,2,4-triazol-1-yl)phenyl]-2-propenoate；methyl (E)-3-[4-(1,2,4-triazol-1-yl)phenyl]prop-2-enoate
• CAS: 1295583-28-6
• 化学式: C₁₂H₁₁N₃O₂
• 分子量: 229.238
• InChiKey: DBMMXTVBUNQBRV-QPJJXVBHSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  1.9
• 重原子数：
  17
• 可旋转键数：
  4
• 环数：
  2.0
• sp3杂化的碳原子比例：
  0.08
• 拓扑面积：
  57
• 氢给体数：
  0
• 氢受体数：
  4

反应信息

• 作为反应物：
  描述：

  1,4-二(溴甲基)苯 、 methyl 3-(4-(1,2,4-triazol-1(5H)-yl)phenyl)acrylate 以 N,N-二甲基甲酰胺 为溶剂， 反应 24.0h， 生成
  参考文献：
  名称：

  基于1,2,4-三唑单元的大环银多碳烯配合物：合成和后合成修饰†

  摘要：

  已经开发了基于矩形1,2,4-三唑的NHC大环化合物的简便合成和合成后修饰。银络合物将[Ag 2（1）2 ]（BF 4）2从相应的三唑盐ħ衍生2 - 1（BF 4）2在反应时有Ag 2 O的metallocyclic的Ag-NHC络合物[Ag的结构2（1）2 ]（BF 4）2通过单晶X射线衍射分析确定。金属-卡宾模板对其末端的肉桂酸酯进行光二聚（紫外线照射，λ = 365 nm），并生成大环四（NHC）配体。通过从光二聚产物中消除金属离子，以高收率分离出所需的四，1,2,4-三唑大环。所有复合物均通过多核NMR测量（1 H，13 C { 1 H}，COSY，HSQC和HMBC）和ESI质谱进行了全面表征。

  DOI：

  10.1039/c8dt00169c

文献信息

• AMIDO COMPOUNDS AS RORYT MODULATORS AND USES THEREOF
  申请人：New York University

  公开号：EP3002008A1

  公开（公告）日：2016-04-06

  Amido compounds are disclosed that have a formula represented by the following: and wherein n1, n2, R1a, R1b, R2, R3, R4, R5, and R6 are as described herein. The compounds may be prepared as pharmaceutical compositions, and may be used for the prevention and treatment of a variety of conditions in mammals including humans, including by way of non-limiting example, inflammatory conditions, autoimmune disorders, cancer, and graft-versus-host disease.

  本发明公开了具有下式表示的氨基化合物： 其中 n1、n2、R1a、R1b、R2、R3、R4、R5 和 R6 如本文所述。这些化合物可制备成药物组合物，并可用于预防和治疗包括人类在内的哺乳动物的各种疾病，包括非限制性的炎症、自身免疫性疾病、癌症和移植物抗宿主疾病。
• Amido compounds as RORγt modulators and uses thereof
  申请人：New York University

  公开号：US10561666B2

  公开（公告）日：2020-02-18

  Amido compounds are disclosed that have a formula represented by the following: and wherein n1, n2, R1a, R1b, R2, R3, R4, R5, and R6 are as described herein. The compounds may be prepared as pharmaceutical compositions, and may be used for the prevention and treatment of a variety of conditions in mammals including humans, including by way of non-limiting example, inflammatory conditions, autoimmune disorders, cancer, and graft-versus-host disease.

  本发明公开了具有下式表示的氨基化合物： 其中 n1、n2、R1a、R1b、R2、R3、R4、R5 和 R6 如本文所述。这些化合物可制备成药物组合物，并可用于预防和治疗包括人类在内的哺乳动物的各种疾病，包括非限制性的炎症、自身免疫性疾病、癌症和移植物抗宿主疾病。
• AMIDO COMPOUNDS AS RORyT MODULATORS AND USES THEREOF
  申请人：Littman Dan

  公开号：US20130085162A1

  公开（公告）日：2013-04-04

  Amido compounds are disclosed that have a formula represented by the following: and wherein n1, n2, R 1a , R 1b , R 2 , R 3 , R 4 , R 5 , and R 6 are as described herein. The compounds may be prepared as pharmaceutical compositions, and may be used for the prevention and treatment of a variety of conditions in mammals including humans, including by way of non-limiting example, inflammatory conditions, autoimmune disorders, cancer, and graft-versus-host disease.
• AMIDO COMPOUNDS AS RORyt MODULATORS AND USES THEREOF
  申请人：LITTMAN Dan

  公开号：US20170065606A1

  公开（公告）日：2017-03-09

  Amido compounds are disclosed that have a formula represented by the following: and wherein n1, n2, R 1a , R 1b , R 2 , R 3 , R 4 , R 5 , and R 6 are as described herein. The compounds may be prepared as pharmaceutical compositions, and may be used for the prevention and treatment of a variety of conditions in mammals including humans, including by way of non-limiting example, inflammatory conditions, autoimmune disorders, cancer, and graft-versus-host disease.
• US9492439B2
  申请人：——

  公开号：US9492439B2

  公开（公告）日：2016-11-15