N-(2-methyl-2H-indazol-4-yl)-N'-[4-(trifluoromethoxy)benzyl]urea | 848679-00-5

• 分子结构分类: 有机化合物 - 有机杂环化合物 - 苯并吡唑类
• 英文名称: N-(2-methyl-2H-indazol-4-yl)-N'-[4-(trifluoromethoxy)benzyl]urea
• 英文别名: 1-(2-methylindazol-4-yl)-3-[[4-(trifluoromethoxy)phenyl]methyl]urea
• CAS: 848679-00-5
• 化学式: C₁₇H₁₅F₃N₄O₂
• 分子量: 364.327
• InChiKey: YTLIVSBWOLDSTF-UHFFFAOYSA-N

物化性质

• 沸点：
  484.3±45.0 °C(Predicted)
• 密度：
  1.38±0.1 g/cm3(Predicted)

计算性质

• 辛醇/水分配系数(LogP)：
  3.3
• 重原子数：
  26
• 可旋转键数：
  4
• 环数：
  3.0
• sp3杂化的碳原子比例：
  0.18
• 拓扑面积：
  68.2
• 氢给体数：
  2
• 氢受体数：
  6

反应信息

• 作为产物：
  描述：

  4-氨基-2-甲基-2H-吲唑 、 1-(isocyanatomethyl)-4-(trifluoromethoxy)benzene 以to give a white solid (0.215 g, 43%)的产率得到N-(2-methyl-2H-indazol-4-yl)-N'-[4-(trifluoromethoxy)benzyl]urea
  参考文献：
  名称：

  Derivatives of n-(1h-indazolyl)-and n-(1h-indolyl)-urea as well as related compounds as modulators of the vanilloid-1 receptor (vr1) for treatment of pain

  摘要：

  式(I)的化合物：其中A、B和D分别为C、N、O或S；E为C或N；五元环内的点圈表示该环可能不饱和或部分饱和；R1为卤素、羟基、C1-6烷基、卤代C1-6烷基、羟基C1-6烷基、C1-6烷氧基、卤代C1-6烷氧基、羟基C1-6烷氧基、C3-7环烷基、C3-5环烷基C1-4烷基、NR7R8、C1-6烷基取代的NR7R8、C1-6烷氧基取代的NR7R8、氧代、氰基、SO2NR7R8、CONR7R8、NHCOR9或NHSO2R9；R2为卤素、羟基、C1-6烷基、卤代C1-6烷基、羟基C1-6烷基、C1-6烷氧基、卤代C1-6烷氧基、羟基C1-6烷氧基、C3-7环烷基、C3-5环烷基C1-4烷基、NR7R8、C1-6烷基取代的NR7R8、C1-6烷氧基取代的NR7R8、氰基、SON2R7R8、CONR7R8、NHCOR9或NHSO2R9；R3和R4分别独立地为氢、C1-6烷基、苯基或卤代苯基；R5和R6在每次出现时独立地为氢、C1-6烷基、苯基、卤代苯基或羧基；X为氧或硫原子；Y为芳基、杂芳基、碳环基或融合碳环基基团；n为零或1至3的整数；p为零或1至4的整数；q为零或1至3的整数；其他取代基在权利要求中定义；在治疗疼痛和其他通过调节vanilloid-1受体（VR1）功能改善的疾病中特别有用的治疗化合物。

  公开号：

  US20070078156A1

文献信息

• DERIVATIVES OF N-(1H-INDAZOLYL)- AND N-(1H-INDOLYL)-UREA AS WELL AS RELATED COMPOUNDS AS MODULATORS OF THE VANILLOID-1 RECEPTOR (VR1) FOR THE TREATMENT OF PAIN
  申请人：MERCK SHARP & DOHME LTD.

  公开号：EP1675587A2

  公开（公告）日：2006-07-05
• [EN] HETEROAROMATIC UREAS WHICH MODULATE THE FUNCTION OF THE VANILLOID-1 RECEPTOR (VR1)<br/>[FR] UREES HETEROAROMATIQUES MODULANT LA FONCTION DU RECEPTEUR VANILLOIODE-1 (VR1)
  申请人：MERCK SHARP & DOHME

  公开号：WO2005028445A2

  公开（公告）日：2005-03-31

  Compounds of formula (I): wherein A, B and D are each C, N, O or S; E is C or N; the dotted circle within the five-membered ring indicates that the ring may be unsaturated or partially saturated;. R 1 is halogen, hydroxy, C 1-6 álkyl, haloC 1-6 alkyl, hydroxyC 1-6 alkyl, C 1-6 alkoxy, halo C 1-6 alkoxy, hydroxyC 1-6 alkoxy, C 3-7 cycloalkyl, C 3-5 cycloalkylC 1-4 alkyl, NR7R8, C 1-6 alkyl substituted with NR7R8, C, 1-6 alkoxy substituted with NR7R8, oxo, cyano, SO2NR7R8, CONR7R8, NHCOR9 or NHSO2R 9 ; R2 is halogen, hydroxy, C 1-6 alkyl, halo C 1-6 alkyl, hydroxyC 1-6 alkyl, C 1-6 alkoxy, halo C 1-6 alkoxy, hydroxyC 1-6 alkoxy, C 3-7 cycloalkyl, C 3-5 cycloalkylC 1-4 alkyl, NR7R8, C 1-6 alkyl substituted with NR7R8, C 1-6 , alkoxy substituted with NR7R8, cyano, SON2R7R8, CONR7R8, NHCOR9 , or NHSO2R9; R3 and R 4 are each independently hydrogen, C 1-6 ,alkyl, phenyl or halophenyl; R5 and R 6 are, at each occurrence, independently hydrogen, C 1-6 alkyl, phenyl, halophenyl or carboxy; X is an oxygen or sulfur atom; Y is an aryl, heteroaryl, carbocyclyl or fused-carbocyclyl group; n is either zero or an integer from 1 to 3; p is either zero or an integer from, 1 to 4; and q is either zero or an integer from 1 to 3; the other substituents are defined in claim 1; are useful as therapeutic compounds, particularly in the treatment of pain and other conditions ameliorated by the modulation of the function of the vanilloid-1 receptor (VR1).