{3-[4-(4-chloropyrazol-1-yl)benzyl]-4-difluoromethoxy-2-ethyl-8-fluoroquinolin-5-yloxy}acetic acid methyl ester | 1071496-77-9

• 分子结构分类: 有机化合物 - 有机杂环化合物 - 唑类
• 英文名称: {3-[4-(4-chloropyrazol-1-yl)benzyl]-4-difluoromethoxy-2-ethyl-8-fluoroquinolin-5-yloxy}acetic acid methyl ester
• 英文别名: methyl 2-[3-[[4-(4-chloropyrazol-1-yl)phenyl]methyl]-4-(difluoromethoxy)-2-ethyl-8-fluoroquinolin-5-yl]oxyacetate
• CAS: 1071496-77-9
• 化学式: C₂₅H₂₁ClF₃N₃O₄
• 分子量: 519.908
• InChiKey: QVABEFDFNGVLAE-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  6.5
• 重原子数：
  36
• 可旋转键数：
  10
• 环数：
  4.0
• sp3杂化的碳原子比例：
  0.24
• 拓扑面积：
  75.5
• 氢给体数：
  0
• 氢受体数：
  9

反应信息

• 作为产物：
  描述：

  4-氯吡唑 、 {4-difluoromethoxy-2-ethyl-8-fluoro-3-[4-(4,4,5,5-tetramethyl-[1,3,2]dioxaborolan-2-yl)benzyl]quinolin-5-yloxy}acetic acid methyl ester 在 吡啶 、 copper diacetate 作用下， 反应 116.0h， 生成 {3-[4-(4-chloropyrazol-1-yl)benzyl]-4-difluoromethoxy-2-ethyl-8-fluoroquinolin-5-yloxy}acetic acid methyl ester
  参考文献：
  名称：

  WO2008/122784

  摘要：

  公开号：

文献信息

• Quinolines and Their Therapeutic Use
  申请人：Montana John Gary

  公开号：US20100144787A1

  公开（公告）日：2010-06-10

  Compounds of formula (I) are CRTH2 ligands, useful in the treatment of, for example, asthma and COPD wherein: R 1 is halogen or cyano; R 2 is hydrogen or methyl; R 3 and R 4 are independently —OR 6 , C 1 -C 6 alkyl or C 3 -C 6 cycloalkyl, the latter two groups being optionally substituted by one or more halogen atoms; R 5 is hydrogen or halogen; R 6 is C 1 C 6 alkyl or C 3 -C 6 cycloalkyl, either of which being optionally substituted by one or more halogen atoms; X is —CH 2 —, —S—, or —O—; one of Y and Y 1 is hydrogen and the other is OR 6 , —C(═O)R 7 , NR 8 SO 2 R 6 or a heterocyclic group selected from those referred to in the specification; and R 6 , R 7 and R 8 are as defined in the specification.

  式(I)的化合物是CRTH2配体，在治疗哮喘和COPD等疾病中有用，其中：R1为卤素或氰基；R2为氢或甲基；R3和R4分别为—OR6、C1-C6烷基或C3-C6环烷基，后两个基团可选地被一个或多个卤素原子取代；R5为氢或卤素；R6为C1-C6烷基或C3-C6环烷基，其中任意一个可选地被一个或多个卤素原子取代；X为—CH2—、—S—或—O—；Y和Y1中的一个为氢，另一个为OR6、—C(═O)R7、NR8SO2R6或从规范中选择的杂环基团；R6、R7和R8如规范中所定义。
• Quinolines and their therapeutic use
  申请人：Montana John Gary

  公开号：US08394830B2

  公开（公告）日：2013-03-12

  Compounds of formula (I) are CRTH2 ligands, useful in the treatment of, for example, asthma and COPD wherein: R1 is halogen or cyano; R2 is hydrogen or methyl; R3 and R4 are independently —OR6, C1-C6alkyl or C3-C6cycloalkyl, the latter two groups being optionally substituted by one or more halogen atoms; R5 is hydrogen or halogen; R6 is C1C6alkyl or C3-C6cycloalkyl, either of which being optionally substituted by one or more halogen atoms; X is —CH2—, —S—, or —O—; one of Y and Y1 is hydrogen and the other is OR6, —C(═O)R7, NR8SO2R6 or a heterocyclic group selected from those referred to in the specification; and R6, R7 and R8 are as defined in the specification.

  式（I）的化合物是CRTH2配体，可用于治疗例如哮喘和COPD等疾病，其中：R1为卤素或氰基；R2为氢或甲基；R3和R4分别为—OR6，C1-C6烷基或C3-C6环烷基，后两种基团可选地被一个或多个卤素原子取代；R5为氢或卤素；R6为C1C6烷基或C3-C6环烷基，其中任意一种均可选地被一个或多个卤素原子取代；X为—CH2—，—S—或—O—；Y和Y1中的一个为氢，另一个为OR6，—C（═O）R7，NR8SO2R6或从规范中选择的杂环基团；而R6、R7和R8如规范中所定义。
• QUINOLINES AND THEIR THERAPEUTIC USE
  申请人：Argenta Oral Therapeutics Limited

  公开号：EP2139881A1

  公开（公告）日：2010-01-06
• US8173812B2
  申请人：——

  公开号：US8173812B2

  公开（公告）日：2012-05-08
• US8394830B2
  申请人：——

  公开号：US8394830B2

  公开（公告）日：2013-03-12