3-[4-(4,4,4-trifluoro-butylsulfanyl)-1H-pyrazol-3-yl]-1,2,5,6-tetrahydro-1-methylpyridine | 1073551-32-2

• 分子结构分类: 有机化合物 - 有机硫化合物 - 硫醚类
• 英文名称: 3-[4-(4,4,4-trifluoro-butylsulfanyl)-1H-pyrazol-3-yl]-1,2,5,6-tetrahydro-1-methylpyridine
• 英文别名: 1-methyl-5-[4-(4,4,4-trifluorobutylsulfanyl)-1H-pyrazol-5-yl]-3,6-dihydro-2H-pyridine
• CAS: 1073551-32-2
• 化学式: C₁₃H₁₈F₃N₃S
• 分子量: 305.367
• InChiKey: PAMGIBQVWUBFMY-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  2.8
• 重原子数：
  20
• 可旋转键数：
  5
• 环数：
  2.0
• sp3杂化的碳原子比例：
  0.62
• 拓扑面积：
  57.2
• 氢给体数：
  1
• 氢受体数：
  6

反应信息

• 作为产物：
  描述：

  3-[4-(4,4,4-trifluoro-butylsulfanyl)-1H-pyrazol-3-yl]-pyridine 、 、 3-(4-methylsulfanyl-1H-pyrazol-3-yl)-pyridine 、 生成 3-[4-(4,4,4-trifluoro-butylsulfanyl)-1H-pyrazol-3-yl]-1,2,5,6-tetrahydro-1-methylpyridine
  参考文献：
  名称：

  Heterocyclic compounds with affinity to muscarinic receptors

  摘要：

  本发明涉及公式（I）的杂环化合物，其具有亲和力与毒蕈碱受体，包含该化合物的药物组合物，以及利用该化合物制备治疗、缓解或预防毒蕈碱受体介导疾病和病情的药物的用途。

  公开号：

  US08735388B2

文献信息

• Heterocyclic Compounds with Affinity to Muscarinic Receptors
  申请人：Stoit Axel

  公开号：US20090018160A1

  公开（公告）日：2009-01-15

  The present invention relates to heterocyclic compounds of the formula (I) or a pharmaceutically acceptable salt, a solvate or hydrate thereof wherein the heterocycle comprises two double bonds which may be present at several positions, and which are represented by the dashed lines (---); the heterocycle contains two heteroatoms, W is N or NH; Y is CH, O or NH, wherein if Y is O, X 1 is CH and X 2 is C-Z-R2 or C—R3, wherein Z is NH, O, or S; and if Y is CH or NH, one of X 1 and X 2 is CH or N, wherein if X 1 is CH or N, X 2 is C-Z-R2 or C—R3, and if X 2 is CH or N, X 1 is C-Z-R2 or C—R3, wherein Z is NH or S; R1 is chosen from structures (a), (b) and (c): R2 is chosen from (C 1 -C 10 )alkyl, (C 2 -C 10 )alkenyl and (C 2 -C 10 )alkynyl, optionally independently substituted with one or more substituents chosen from halogen, hydroxy, cyano, oxo, (C 1 -C 6 )alkoxy, (C 1 -C 6 )alkylthio, (C 1 -C 6 )alkenyloxy, (C 1 -C 6 )alkenylthio, (C 1 -C 4 )alkoxy(C 1 -C 4 )alkoxy, (C 5 -C 7 )cycloalkyl, a 5-membered unsaturated heterocycle (optionally substituted with halogen), phenyl, phenyloxy and phenylthio, wherein the phenyl group is optionally substituted with halogen; and R3 is chosen from (C 4 -C 10 )alkyl, (C 2 -C 10 )alkenyl and (C 2 -C 10 )alkynyl, optionally independently substituted with one or more substituents chosen from halogen, hydroxy, cyano, (C 1 -C 6 )alkoxy, (C 1 -C 6 )alkylthio, (C 1 -C 6 )alkenyloxy, (C 1 -C 6 )alkenylthio, (C 1 -C 4 )alkoxy(C 1 -C 4 )alkoxy, (C 5 -C 7 )cycloalkyl, a 5-membered unsaturated heterocycle optionally substituted with halogen, phenyl, phenyloxy and phenylthio, wherein the phenyl group is optionally substituted with halogen; and optionally, when R2 is an unbranched (C 2 -C 8 )alkyl, R2 links to formula (Ia) or a pharmaceutically acceptable salt, a solvate or hydrate thereof, through the X 1 a or X 2 a of formula (Ia), wherein if X 1 is CH or N, X 1 a is CH or N and X 2 a is C-Za-, or if X 1 is C-Z-R2, X 1 a is C-Za- and X 2 a is CH or N, wherein X 1 a or X 2 a having Za links to R2; and the symbols Wa, Ya and Za and the substituent R1 a have the same meanings as defined previously for the symbols W, Y and Z and the substituent R1, and are not independently selected, each of the symbols Wa, Ya and Za and the substituent R1 a representing identical symbols and substituents, respectively, as the symbols W, Y and Z and the substituent R1 in the other part of the structure of formula (I). The compounds of the invention have affinity to muscarinic receptors and may be used in the treatment, alleviation or prevention of muscarinic receptor mediated diseases and conditions.

  本发明涉及公式（I）的杂环化合物或其药学上可接受的盐、溶剂或水合物，其中杂环包含两个双键，可以存在于多个位置，并由虚线（---）表示；杂环含有两个杂原子，W为N或NH；Y为CH，O或NH，其中如果Y为O，X1为CH，X2为C-Z-R2或C—R3，其中Z为NH，O或S；如果Y为CH或NH，X1和X2中的一个为CH或N，其中如果X1为CH或N，X2为C-Z-R2或C—R3，如果X2为CH或N，则X1为C-Z-R2或C—R3，其中Z为NH或S；R1选择自结构（a）、（b）和（c）：R2选择自（C1-C10）烷基，（C2-C10）烯基和（C2-C10）炔基，可选地独立取代一个或多个取代基，所选的取代基选择自卤素，羟基，氰基，氧代基，（C1-C6）烷氧基，（C1-C6）烷基硫基，（C1-C6）烯基氧基，（C1-C6）烯基硫基，（C1-C4）烷氧基（C1-C4）烷氧基，（C5-C7）环烷基，一种5-成员不饱和杂环（可选地取代卤素），苯基，苯氧基和苯硫基，其中苯基可选地取代卤素；R3选择自（C4-C10）烷基，（C2-C10）烯基和（C2-C10）炔基，可选地独立取代一个或多个取代基，所选的取代基选择自卤素，羟基，氰基，（C1-C6）烷氧基，（C1-C6）烷基硫基，（C1-C6）烯基氧基，（C1-C6）烯基硫基，（C1-C4）烷氧基（C1-C4）烷氧基，（C5-C7）环烷基，一种5-成员不饱和杂环，可选地取代卤素，苯基，苯氧基和苯硫基，其中苯基可选地取代卤素；可选地，当R2为直链（C2-C8）烷基时，R2通过公式（Ia）或其药学上可接受的盐、溶剂或水合物与公式（I）连接，其中如果X1为CH或N，X1a为CH或N，X2a为C-Za-，或如果X1为C-Z-R2，X1a为C-Za-，X2a为CH或N，其中X1a或X2a具有Za连接到R2；符号Wa，Ya和Za和取代基R1a具有与先前定义的符号W，Y和Z和取代基R1相同的含义，并且不能独立选择，每个符号Wa，Ya和Za和取代基R1分别表示与公式（I）结构的其他部分中的符号W，Y和Z和取代基R1相同的符号和取代基。本发明的化合物具有亲和力，可以用于治疗、缓解或预防毒蕈碱受体介导的疾病和症状。
• HETEROCYCLIC COMPOUNDS WITH AFFINITY TO MUSCARINIC RECEPTORS
  申请人：Stoit Axel

  公开号：US20120095039A1

  公开（公告）日：2012-04-19

  The present invention relates to heterocyclic compounds of formula (I) having affinity to muscarinic receptors, a pharmaceutical composition containing the compounds, as well as the use of the compounds for the preparation of a medicament for treating, alleviating or preventing muscarinic receptor mediated diseases and conditions.

  本发明涉及公式（I）的杂环化合物，该化合物具有亲和力，可与肌动蛋白受体结合。本发明还涉及含有该化合物的药物组成物，以及使用该化合物制备治疗、缓解或预防肌动蛋白受体介导的疾病和病状的药物的用途。
• HETEROCYCLIC COMPOUNDS IWTH AFFINITY TO MUSCARINIC RECEPTORS
  申请人：ABBVIE B.V.A

  公开号：US20140080861A1

  公开（公告）日：2014-03-20

  The present invention relates to heterocyclic compounds of formula (I) having affinity to mascarinic receptors, a pharmaceutical composition containing the compounds, as well as the use of the compounds for the preparation of a medicament for treating, alleviating or prevention muscarinic receptor medicated diseases and conditions.

  本发明涉及具有亲和力的式(I)杂环化合物，用于治疗、缓解或预防胆碱能受体介导的疾病和病况的药物组合物，以及用于制备药物的化合物的使用。
• US8084473B2
  申请人：——

  公开号：US8084473B2

  公开（公告）日：2011-12-27
• US8586606B2
  申请人：——

  公开号：US8586606B2

  公开（公告）日：2013-11-19