{[1-methyl-5-(trifluoromethyl)-1H-pyrazol-4-yl]methyl}amine | 894779-69-2

• 分子结构分类: 有机化合物 - 有机氮化合物
• 英文名称: {[1-methyl-5-(trifluoromethyl)-1H-pyrazol-4-yl]methyl}amine
• 英文别名: (1-Methyl-5-(trifluoromethyl)-1H-pyrazol-4-yl)methanamine；[1-methyl-5-(trifluoromethyl)pyrazol-4-yl]methanamine
• CAS: 894779-69-2
• 化学式: C₆H₈F₃N₃
• mdl: MFCD16620676
• 分子量: 179.145
• InChiKey: RGUPLHDFRSTMGI-UHFFFAOYSA-N

物化性质

• 沸点：
  210.4±35.0 °C(Predicted)
• 密度：
  1.42±0.1 g/cm3(Predicted)

计算性质

• 辛醇/水分配系数(LogP)：
  0
• 重原子数：
  12
• 可旋转键数：
  1
• 环数：
  1.0
• sp3杂化的碳原子比例：
  0.5
• 拓扑面积：
  43.8
• 氢给体数：
  1
• 氢受体数：
  5

反应信息

• 作为产物：
  描述：

  [(5-methyl-1-phenyl-1H-pyrazol-4-yl)methyl]amine 、 1-甲基-5-(三氟甲基)-1H-吡唑-4-羧酸乙酯 生成 {[1-methyl-5-(trifluoromethyl)-1H-pyrazol-4-yl]methyl}amine
  参考文献：
  名称：

  1-6-Substituted (3R,6R)-3-(2,3-Dihydro-1H-Inden-2-Yl)-2,5-Piperazinedione Derivatives as Oxytocin Receptor Antagonists For the Treatment of Preterm Labour, Dysmenorrhea and Endometriosis

  摘要：

  本发明涉及化合物S，其化学式为（I）。

  公开号：

  US20080242666A1

文献信息

• Imidazopyridines pyrimidines and triazines for enhancing cognition as gaba-a-alphas 5 receoptor subtype ligands
  申请人：Bettati Michela

  公开号：US20060040940A1

  公开（公告）日：2006-02-23

  The present invention provides a pharmaceutical composition providing a compound of formula I or a pharmaceutically acceptable salt thereof in a pharmaceutically acceptable excipient: (I), in which: X and Y independently represent CH or N, with the proviso that if X is CH then Y is also CH; R 1 represents hydrogen, hydrocarbon, a heterocyclic group, halogen, cyano, trifluoromethyl, nitro, —OR a , —SR a , —SOR a , —SO 2 R a , —SO 2 NR a R b , —NR a R b , —NR a COR b , —NR a CO 2 R b , —COR a , —CO 2 R a , —CONR a R b or CR a ═NOR b ; R a and R b independently represent hydrogen, hydrocarbon or a heterocyclic group; V and W are independently selected from H, halogen, C 11-6 alkyl, OH and C -1-6 alkoxy; Z represents H, halogen, CN, NO 2 , CF 3 , OCF 3 , CF 2 H, SCF 3 , R 2 , OR 3 , SR 3 , (CH 2 )pN(R 3 ) 2 , O(CH 2 )pN(R 3 ) 2 , SO 2 R 2 , SO 2 N(R 3 ) 2 , COR 4 , CO 2 R 3 , CON(R 3 ) 2 , NHCOR 4 , NR 1 (CH 2 ) n heteroaryl or O(CH 2 ) n heteroaryl the heteroaryl is optionally substituted by one, two or three groups chosen from C 1-6 alkyl, benzyl, (CH 2 )pN(R 3 ) 2 , halogen and CF 3 , R 1 is C 1-6 alkyl, where n is 1 or 2 and p is 0, 1 or 2; with the proviso that at least one of V, W and Z is other than H; R 2 represents C 1-6 alkyl, C 3-6 cycloalkyl, C 3-6 cycloalkylC 1-4 alkyl, C 2-6 alkenyl, C 2-6 alkynyl or heteroaryl, any of which may bear a substituent selected from halogen, CN, NO 2 , CF 3 , OCF 3 , CF 2 H, SCF 3 , OH, C 1-4 alkoxy, C 1-4 alkoxycarbonyl, amino, C 1-4 alkylamino, or di(C 1-4 alkyl)amino; R 3 represents H or R 2 ; or two R 3 groups bonded to the same nitrogen atom may complete a 5-7 membered nonaromatic heterocyclic ring; and R 4 represents R 3 or heteroaryl; the compounds are ligands for GABA-A receptors containing the alpha 5 subtype and thus are useful for enhancing cognition in individuals suffering from conditions such as Alzheimer's Disease.

  本发明提供了一种制药组合物，其中包含式I的化合物或其药学上可接受的盐，以及药学上可接受的载体：（I），其中：X和Y独立地表示CH或N，但如果X是CH，则Y也是CH；R1表示氢、碳氢化合物、杂环基、卤素、氰基、三氟甲基、硝基、—ORa、—SRa、—SORa、—SO2Ra、—SO2NRaRb、—NRaRb、—NRaCORb、—NRaCO2Rb、—CORa、—CO2Ra、—CONRaRb或CRa═NORb；Ra和Rb独立地表示氢、碳氢化合物或杂环基；V和W独立地选自H、卤素、C11-6烷基、OH和C-1-6烷氧基；Z表示H、卤素、CN、NO2、CF3、O 、CF2H、S 、R2、OR3、SR3、（CH2）pN（R3）2、O（ ）pN（R3）2、SO2R2、SO2N（R3）2、COR4、CO2R3、CON（R3）2、NHCOR4、NR1（ ）n杂环基或O（ ）n杂环基，其中杂环基可选地被来自C1-6烷基、苯甲基、（ ）pN（R3）2、卤素和 的一个、两个或三个基团取代，R1是C1-6烷基，其中n为1或2，p为0、1或2；但要求V、W和Z中至少有一个不是H；R2表示C1-6烷基、C3-6环烷基、C3-6环烷基C1-4烷基、C2-6烯基、C2-6炔基或杂环基，其中任何一种可以携带来自卤素、CN、 、 、O 、CF2H、S 、OH、C1-4烷氧基、C1-4烷氧羰基、氨基、C1-4烷基氨基或二（C1-4烷基）氨基的取代基；R3表示H或R2；或者两个结合到同一氮原子上的R3基团可以形成一个5-7成员非芳香杂环环；R4表示R3或杂环基；这些化合物是GABA-A受体的配体，包含α5亚型，因此对于患有阿尔茨海默病等疾病的个体，有助于增强认知能力。
• IMIDAZOPYRIDINES, PYRIMIDINES AND TRIAZINES FOR ENHANCING COGNITION AS GABA-A ALPHA 5 RECEPTOR SUBTYPE LIGANDS
  申请人：Merck Sharp & Dohme Limited

  公开号：EP1451161A1

  公开（公告）日：2004-09-01
• 1,6-SUBSTITUTED (3R,6R)-3-(2,3-DIHYDRO-1H-INDEN-2-YL)-2,5-PIPERAZINEDIONE DERIVATIVES AS OXYTOCIN RECEPTOR ANTAGONISTS FOR THE TREATMENT OF PRE-TERM LABOUR, DYSMENORRHEA AND ENDOMETRIOSIS
  申请人：GLAXO GROUP LIMITED

  公开号：EP1831183A1

  公开（公告）日：2007-09-12
• [EN] IMIDAZOPYRIDINES, PYRIMIDINES AND TRIAZINES FOR ENHANCING COGNITION AS GABA-A ALPHA 5 RECEPTOR SUBTYPE LIGANDS<br/>[FR] IMIDAZOPYRIDINES, PYRIMIDINES ET TRIAZINES ACTIVATEURS DE LA COGNITION UTILISES COMME LIGANDS DE LA SOUS-UNITE ALPHA 5 DU RECEPTEUR GABA-A
  申请人：MERCK SHARP & DOHME

  公开号：WO2003048132A1

  公开（公告）日：2003-06-12

  The present invention provides a pharmaceutical composition providing a compound of formula I or a pharmaceutically acceptable salt thereof in a pharmaceutically acceptable excipient: (I), in which: X and Y independently represent CH or N, with the proviso that if X is CH then Y is also CH; R1 represents hydrogen, hydrocarbon, a heterocyclic group, halogen, cyano, trifluoromethyl, nitro, -OR?a, -SRa, -SORa, -SO¿2Ra, -SO2NR?aRb, -NRaRb, -NRaCORb, -NRaCO¿2R?b, -CORa, -CO¿2R?a, -CONRaRb or CRa=NORb; Ra and Rb¿ independently represent hydrogen, hydrocarbon or a heterocyclic group; V and W are independently selected from H, halogen, C¿-1-6?alkyl, OH and C-1-6alkoxy; Z represents H, halogen, CN, NO2, CF3, OCF3, CF2H, SCF3, R?2, OR3, SR3, (CH¿2)pN(R3)2, O(CH2)pN(R3)2, SO2R2, SO2N(R3)2, COR4, CO2R?3, CON(R3)¿2, NHCOR?4, NR1(CH¿2)nheteroaryl or O(CH2)nheteroaryl the heteroaryl is optionally substituted by one, two or three groups chosen from C1-6alkyl, benzyl, (CH2)pN(R3)2, halogen and CF3, R1 is C¿1-6?alkyl, where n is 1 or 2 and p is 0, 1 or 2; with the proviso that at least one of V, W and Z is other than H; R2 represents C1-6alkyl, C3-6cycloalkyl, C3-6cycloalkylC1-4alkyl, C2-6alkenyl, C2-6alkynyl or heteroaryl, any of which may bear a substituent selected from halogen, CN, NO2, CF3, OCF3, CF2H, SCF3, OH, C1-4alkoxy, C1-4alkoxycarbonyl, amino, C1-4alkylamino, or di(C1-4alkyl)amino; R?3¿ represents H or R2; or two R3 groups bonded to the same nitrogen atom may complete a 5-7 membered nonaromatic heterocyclic ring; and R4 represents R3 or heteroaryl; the compounds are ligands for GABA-A receptors containing the alpha 5 subtype and thus are useful for enhancing cognition in individuals suffering from conditions such as Alzheimer's Disease.
• [EN] 1,6 - SUBSTITUTED (3R,6R) -3- (2,3-DIHYDRO-1H-INDEN-2-YL)-2,5-PIPERAZINEDIONE DERIVATIVES AS OXYTOCIN RECEPTOR ANTAGONISTS FOR THE TREATMENT OF PRE-TERM LABOUR, DYSMENORRHEA AND ENDOMETRIOSIS<br/>[FR] DERIVES DE 1,6-SUBSTITUES DE LA (3R,6R)-3-(2,3-DIHYDRO-1H-INDEN-2-YL)-2,5-PIPERAZINEDIONE UTILISES EN TANT QU'ANTAGONISTES DU RECEPTEUR DE L'OXYTOCINE POUR LE TRAITEMENT DE L'ACCOUCHEMENT PREMATURE, DE LA DYSMENORRHEE ET DE L'ENDOMETRIOSE
  申请人：GLAXO GROUP LTD

  公开号：WO2006067462A1

  公开（公告）日：2006-06-29

  [EN] The present invention relates to compound S of Formula (I).
  [FR] La présente invention concerne le composé S de formule (I).