4-(1-methyl-3-(4-((1-methyl-1H-imidazol-5-yl)ethynyl)phenyl)-1H-pyrazole-4-yl)pyridine | 1610785-59-5

• 分子结构分类: 有机化合物 - 有机杂环化合物 - 唑类
• 英文名称: 4-(1-methyl-3-(4-((1-methyl-1H-imidazol-5-yl)ethynyl)phenyl)-1H-pyrazole-4-yl)pyridine
• 英文别名: 4-[1-methyl-3-[4-[2-(3-methylimidazol-4-yl)ethynyl]phenyl]pyrazol-4-yl]pyridine
• CAS: 1610785-59-5
• 化学式: C₂₁H₁₇N₅
• 分子量: 339.399
• InChiKey: AQVOLQRKUKXTSF-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  2.6
• 重原子数：
  26
• 可旋转键数：
  4
• 环数：
  4.0
• sp3杂化的碳原子比例：
  0.1
• 拓扑面积：
  48.5
• 氢给体数：
  0
• 氢受体数：
  3

反应信息

• 作为产物：
  描述：

  1-(4-溴苯基)-2-吡啶-4-乙酮 在 palladium diacetate 、 三乙胺 、 N,N-二甲基甲酰胺 、 2-二环己基磷-2',6'-二异丙氧基-1,1'-联苯 作用下， 以 四氢呋喃 、 甲醇 、 水 为溶剂， 反应 16.0h， 生成 4-(1-methyl-3-(4-((1-methyl-1H-imidazol-5-yl)ethynyl)phenyl)-1H-pyrazole-4-yl)pyridine
  参考文献：
  名称：

  NOVEL INHIBITOR COMPOUNDS OF PHOSPHODIESTERASE TYPE 10A

  摘要：

  该发明涉及公式I的化合物及其盐等，这些化合物是磷酸二酯酶10A的抑制剂，用于制造药物，并因此适用于治疗或控制神经疾病和精神疾病等医学疾病，改善与这些疾病相关的症状，并降低这些疾病的风险。 其中Y1和Y2是Het1中相邻的原子，独立地选自由碳和氮组成的群；k为0、1、2或3；Het1是双价的单环5-或6-成员杂芳基，具有1、2或3个杂原子或杂原子基，选自O、S、N和N—Ra作为环成员，或者是双价的融合的8、9或10-成员杂芳基，具有1、2、3或4个杂原子或杂原子基，选自O、S、N和N—Ra作为环成员；Het2是单环5-或6-成员杂芳基，具有1、2或3个杂原子或杂原子基，选自O、S、N和N—R1a作为环成员，Cyc是可选取代的单环5-或6-成员杂芳基或可选取代的融合的8、9或10-成员双环杂芳基；Ar是可选取代的苯基或可选取代的双价6-成员杂芳基；R连接到Het1的碳原子上，包括卤素、C1-C6-烷基、C2-C6-烯基、C2-C6-炔基、C1-C6-烷氧基、C1-C6-氟烷基、C1-C6-氟烷氧基、C3-C6-环烷基等。

  公开号：

  US20140148461A1

文献信息

• INHIBITOR COMPOUNDS OF PHOSPHODIESTERASE TYPE 10A
  申请人：AbbVie Inc.

  公开号：EP2922842B1

  公开（公告）日：2017-06-14
• COMPOSITIONS AND USES THEREOF
  申请人：BenevolentAI Cambridge Limited

  公开号：EP4103161A1

  公开（公告）日：2022-12-21
• US9790203B2
  申请人：——

  公开号：US9790203B2

  公开（公告）日：2017-10-17
• [EN] NOVEL INHIBITOR COMPOUNDS OF PHOSPHODIESTERASE TYPE 10A<br/>[FR] NOUVEAUX COMPOSÉS INHIBITEURS DE PHOSPHODIESTÉRASE DE TYPE 10A
  申请人：ABBVIE INC

  公开号：WO2014079995A2

  公开（公告）日：2014-05-30

  The present invention relates to compounds of the formula I and their salts etc. which are inhibitors of phosphodiesterase type 10A and to their use for the manufacture of a medicament and which thus are suitable for treating or controlling of medical disorders selected from neurological disorders and psychiatric disorders, for ameliorating the symptoms associated with such disorders and for reducing the risk of such disorders wherein Y1 and Y2 are adjacent atoms in Het1, which are independently selected from the group consisting of carbon and nitrogen; k is 0, 1, 2 or 3; Het1 is a bivalent monocyclic 5- or 6-membered heteroaromatic radical, having 1, 2 or 3 heteroatoms or heteroatom moieties selected from O, S, N and N-Ra as ring members, or a bivalent fused bicyclic 8-, 9- or 10-membered heteroaromatic radical, having 1, 2, 3 or 4 heteroatoms or heteroatom moieties selected from O, S, N and N-Ra as ring members; Het2 is inter alia monocyclic 5- or 6-membered hetaryl, having 1, 2 or 3 heteroatoms or heteroatom moieties selected from O, S, N and N-R1a as ring members, Cyc is inter alia optionally substituted monocyclic 5- or 6-membered hetaryl or optionally substituted fused 8-, 9- or 10-membered bicyclic hetaryl; Ar is optionally substituted phenylene or optionally substituted bivalent 6-membered hetaryl; R is attached to a carbon atom of Het1 and inter alia - halogen, C1-C6-alkyl, C2-C6-alkenyl, C2-C6-alkynyl, C1-C6-alkoxy, C1-C6-fluoroalkyl, C1-C6-fluoroalkoxy, C3-C6-cycloalkyl etc.
• NOVEL INHIBITOR COMPOUNDS OF PHOSPHODIESTERASE TYPE 10A
  申请人：ABBVIE INC.

  公开号：US20140148461A1

  公开（公告）日：2014-05-29

  The present invention relates to compounds of the formula I and their salts etc. which are inhibitors of phosphodiesterase type 10A and to their use for the manufacture of a medicament and which thus are suitable for treating or controlling of medical disorders selected from neurological disorders and psychiatric disorders, for ameliorating the symptoms associated with such disorders and for reducing the risk of such disorders. wherein Y 1 and Y 2 are adjacent atoms in Het 1 , which are independently selected from the group consisting of carbon and nitrogen; k is 0, 1, 2 or 3; Het 1 is a bivalent monocyclic 5- or 6-membered heteroaromatic radical, having 1, 2 or 3 heteroatoms or heteroatom moieties selected from O, S, N and N—R a as ring members, or a bivalent fused bicyclic 8-, 9- or 10-membered heteroaromatic radical, having 1, 2, 3 or 4 heteroatoms or heteroatom moieties selected from O, S, N and N—R a as ring members; Het 2 is inter alia monocyclic 5- or 6-membered hetaryl, having 1, 2 or 3 heteroatoms or heteroatom moieties selected from O, S, N and N—R 1a as ring members, Cyc is inter alia optionally substituted monocyclic 5- or 6-membered hetaryl or optionally substituted fused 8-, 9- or 10-membered bicyclic hetaryl; Ar is optionally substituted phenylene or optionally substituted bivalent 6-membered hetaryl; R is attached to a carbon atom of Het 1 and inter alia-halogen, C 1 -C 6 -alkyl, C 2 -C 6 -alkenyl, C 2 -C 6 -alkynyl, C 1 -C 6 -alkoxy, C 1 -C 6 -fluoroalkyl, C 1 -C 6 -fluoroalkoxy, C 3 -C 6 -cycloalkyl etc.

  该发明涉及公式I的化合物及其盐等，这些化合物是磷酸二酯酶10A的抑制剂，用于制造药物，并因此适用于治疗或控制神经疾病和精神疾病等医学疾病，改善与这些疾病相关的症状，并降低这些疾病的风险。 其中Y1和Y2是Het1中相邻的原子，独立地选自由碳和氮组成的群；k为0、1、2或3；Het1是双价的单环5-或6-成员杂芳基，具有1、2或3个杂原子或杂原子基，选自O、S、N和N—Ra作为环成员，或者是双价的融合的8、9或10-成员杂芳基，具有1、2、3或4个杂原子或杂原子基，选自O、S、N和N—Ra作为环成员；Het2是单环5-或6-成员杂芳基，具有1、2或3个杂原子或杂原子基，选自O、S、N和N—R1a作为环成员，Cyc是可选取代的单环5-或6-成员杂芳基或可选取代的融合的8、9或10-成员双环杂芳基；Ar是可选取代的苯基或可选取代的双价6-成员杂芳基；R连接到Het1的碳原子上，包括卤素、C1-C6-烷基、C2-C6-烯基、C2-C6-炔基、C1-C6-烷氧基、C1-C6-氟烷基、C1-C6-氟烷氧基、C3-C6-环烷基等。