1-(2-甲基-4-硝基苯基)咪唑 | 154164-39-3

• 分子结构分类: 有机化合物 - 有机杂环化合物 - 唑类
• 中文名称: 1-(2-甲基-4-硝基苯基)咪唑
• 英文名称: 1-(2-Methyl-4-nitro-phenyl)-1H-imidazole
• 英文别名: 1-(2-Methyl-4-nitrophenyl)-1H-imidazole；1-(2-methyl-4-nitrophenyl)imidazole
• CAS: 154164-39-3
• 化学式: C₁₀H₉N₃O₂
• 分子量: 203.2
• InChiKey: XHNFMVZNYHOHIK-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  1.9
• 重原子数：
  15
• 可旋转键数：
  1
• 环数：
  2.0
• sp3杂化的碳原子比例：
  0.1
• 拓扑面积：
  63.6
• 氢给体数：
  0
• 氢受体数：
  3

反应信息

• 作为反应物：
  描述：

  1-(2-甲基-4-硝基苯基)咪唑 在 palladium on activated charcoal 盐酸 、 硫酸 、 氢气 、 potassium nitrate 、 三乙胺 作用下， 以 甲醇 、 氯仿 、 水 为溶剂， 25.0~60.0 ℃ 、101.33 kPa 条件下， 反应 1.5h， 生成 4-Imidazol-1-yl-5-methylbenzene-1,2-diamine
  参考文献：
  名称：

  Ohmori; Sakamoto; Kubota, Journal of Medicinal Chemistry, 1994, vol. 37, # 4, p. 467 - 475

  摘要：

  DOI：
• 作为产物：
  描述：

  咪唑 、 2-氟-5-硝基甲苯 反应 3.0h， 生成 1-(2-甲基-4-硝基苯基)咪唑
  参考文献：
  名称：

  Ohmori; Sakamoto; Kubota, Journal of Medicinal Chemistry, 1994, vol. 37, # 4, p. 467 - 475

  摘要：

  DOI：

文献信息

• Piperazine derivatives, their preparation and uses in therapy (5ht1b receptor activity)
  申请人：——

  公开号：US20040132720A1

  公开（公告）日：2004-07-08

  Compounds of formula (I) or a pharmaceutically acceptable salt thereof are disclosed: in which R a is a group of formula (i) wherein P 1 is phenyl, naphthyl or heteroaryl; R 1 is halogen, C 1-6 alkyl, C 3-6 cycloalkyl, COC 1-6 alkyl, C 1-6 alkoxy, hydroxy, hydroxyC 1-6 alkyl, nitro, haloC 1-6 alkyl, cyano, SR 6 , SOR 6 , SO 2 R 6 , SO 2 NR 6 R 7 , CO 2 R 6 , CONR 6 R 7 , OCONR 6 COR 7 , NR 6 r 7 , NR 6 COR 7 , NR 6 CO 2 R 7 , NR 6 SO 2 R 7 , NR 6 CONR 7 R 8 , CH 2 NR 6 COR 7 , CH 2 NR 6 CO 2 R 7 , CH 2 NR 6 SO 2 R 7 , CR 6 ═NOR 7 where R 6 , R 7 and R 8 are independently hydrogen or C 1-6 alkyl, a is 1, 1, 2, or 3; or R a is a group of formula (ii) where P 2 is phenyl, naphthyl, heteroaryl or a 5 to 7 membered heterocyclic ring; P 3 is phenyl, naphthyl or heteroaryl; R 2 is a defined above for R 1 in formula (I) or R 2 is heteroaryl optionally substituted By C 1 alkyl, halogen or COC 1-6 alkyl or is a 5-7 membered heterocyclic ring optionally substituted by oxo; R 3 is halogen, C 1-6 alkyl, C 3-6 cycloalkyl, C 1-6 alkyl, COC 1-6 alkyl, hydroxy, intro, haloC 1-6 alkyl, cyano, CO 2 R 6 , CONR 6 R 7 , NR 6 R 7 where R 6 and R 7 are as defined above; b and c are independently 0, 1, 2, or 3; Y is a single bond, CH 2 or NH; X is oxygen, sulfur or N—R 5 where R 5 is hydrogen or C 1-6 alkyl; R b is hydrogen, halogen, C 1-6 alkyl, haloC 1-6 alkyl, COC 1-6 alkyl or cyano; R c is hydrogen or C 1-6 alkyl. Processes for their preparation, pharmaceutical compositions containing them and their use in therapy as 5-HT 1B receptor antagonists, for diseases such as depression, are also disclosed. 1

  公开了化学式（I）或其药学上可接受的盐的化合物：其中，R是式（i）的基团，其中P1是苯基、萘基或杂环基；R1是卤素、C1-6烷基、C3-6环烷基、COC1-6烷基、C1-6烷氧基、羟基、羟基C1-6烷基、硝基、卤C1-6烷基、氰基、SR6、SOR6、SO2R6、SO2NR6R7、CO2R6、CONR6R7、OCONR6COR7、NR6r7、NR6COR7、NR6CO2R7、NR6SO2R7、NR6CONR7R8、CH2NR6COR7、CH2NR6CO2R7、CH2NR6SO2R7、CR6═NOR7，其中R6、R7和R8独立地为氢或C1-6烷基，a为1、1、2或3；或R是式（ii）的基团，其中P2是苯基、萘基、杂环基或5-7成员的杂环环；P3是苯基、萘基或杂环基；R2是在式（I）中定义的R1或R2是杂环基，可选地被C1烷基、卤素或COC1-6烷基取代，或是5-7成员的杂环环，可选地被氧代取代；R3是卤素、C1-6烷基、C3-6环烷基、C1-6烷氧基、羟基、介绍、卤C1-6烷基、氰基、CO2R6、CONR6R7、NR6R7，其中R6和R7如上所述；b和c独立地为0、1、2或3；Y是单键、CH2或NH；X是氧、硫或N-R5，其中R5是氢或C1-6烷基；Rb是氢、卤素、C1-6烷基、卤C1-6烷基、COC1-6烷基或氰基；Rc是氢或C1-6烷基。还公开了其制备方法、含有它们的药物组合物以及它们在治疗抑郁等疾病中作为5-HT1B受体拮抗剂的用途。
• PIPERAZINE DERIVATIVES, THEIR PREPARATION AND USES IN THERAPY (5HT1B RECEPTOR ACTIVITY)
  申请人：SMITHKLINE BEECHAM PLC

  公开号：EP1368344A1

  公开（公告）日：2003-12-10
• [EN] PIPERAZINE DERIVATIVES, THEIR PREPARATION AND USES IN THERAPY (5HT1B RECEPTOR ACTIVITY)<br/>[FR] DERIVES DE PIPERAZINE, LEUR PREPARATION ET LEURS UTILISATIONS THERAPEUTIQUES (ACTIVITE DU RECEPTEUR 5HT1B)
  申请人：SMITHKLINE BEECHAM PLC

  公开号：WO2002074768A1

  公开（公告）日：2002-09-26

  Compounds of formula (I) or a pharmaceutically acceptable salt thereof are disclosed: in which Ra is a group of formula (i) wherein P1 is phenyl, naphthyl or heteroaryl; R1 is halogen, C¿1-6?alkyl, C3-6cycloalkyl, COC1-6alkyl, C1-6alkoxy, hydroxy, hydroxyC1-6alkyl, nitro, haloC1-6alkyl, cyano, SR?6, SOR6, SO¿2R6, SO2NR6R7, CO2R?6, CONR6R7, OCONR6COR7, NR6r7, NR6COR7, NR6CO¿2R?7, NR6SO¿2R?7, NR6CONR7R8, CH¿2NR?6COR7, CH¿2NR6CO2R7, CH2NR6SO2R?7, CR6=NOR7¿ where R?6, R7 and R8¿ are independently hydrogen or C¿1-6?alkyl, a is 1, 1, 2, or 3; or R?a¿ is a group of formula (ii) where P2 is phenyl, naphthyl, heteroaryl or a 5 to 7 membered heterocyclic ring; P3 is phenyl, naphthyl or heteroaryl; R2 is a defined above for R1 in formula (I) or R2 is heteroaryl optionally substituted By C¿1-6?alkyl, halogen or COC1-6alkyl or is a 5-7 membered heterocyclic ring optionally substituted by oxo; R?3¿ is halogen, C¿1-6?alkyl, C3-6cycloalkyl, C1-6alkyl, COC1-6alkyl, hydroxy, intro, haloC1-6alkyl, cyano, CO2R?6, CONR6R7, NR6R7¿ where R?6 and R7¿ are as defined above; b and c are independently 0, 1, 2, or 3; Y is a single bond, CH¿2? or NH; X is oxygen, sulfur or N-R?5¿ where R5 is hydrogen or C¿1-6?alkyl; R?b¿ is hydrogen, halogen, C¿1-6?alkyl, haloC1-6alkyl, COC1-6alkyl or cyano; R?c¿ is hydrogen or C¿1-6?alkyl. Processes for their preparation, pharmaceutical compositions containing them and their use in therapy as 5-HT1B receptor antagonists, for diseases such as depression, are also disclosed.
• Ohmori; Sakamoto; Kubota, Journal of Medicinal Chemistry, 1994, vol. 37, # 4, p. 467 - 475
  作者：Ohmori、Sakamoto、Kubota、Shimizu-Sasamata、Okada、Kawasaki、Hidaka、Togami、Furuya、Murase

  DOI：——

  日期：——