4-(3-chloro-4-methoxyphenyl)-5-(3-chlorophenyl)-2H-triazole

• 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-(3-chloro-4-methoxyphenyl)-5-(3-chlorophenyl)-2H-triazole
• 化学式: C₁₅H₁₁Cl₂N₃O
• 分子量: 320.2
• InChiKey: LWYJKMXMUQZIOY-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  4.1
• 重原子数：
  21
• 可旋转键数：
  3
• 环数：
  3.0
• sp3杂化的碳原子比例：
  0.07
• 拓扑面积：
  50.8
• 氢给体数：
  1
• 氢受体数：
  3

文献信息

• Phenyl substituted triazoles and their use as selective inhibitors of akl5 kinase
  申请人：Gaster Mary Laramie

  公开号：US20050014938A1

  公开（公告）日：2005-01-20

  Phenyl substituted triazoles of formula (I) wherein R 1 is naphthyl or phenyl optionally substituted with one or more substituents selected from halo, —O—C 1-6 alkyl, —S—C 1-6 alkyl, C 1-6 alkyl, C 1-6 haloalkyl, —O—(CH 2 ) n -Ph, —S—(CH 2 ) n -Ph, cyano, phenyl, and CO 2 R, wherein R is hydrogen or C 1-6 alkyl, and n is 0, 1, 2 or 3; or R 1 is phenyl or pyridyl fused with an aromatic or non-aromatic cyclic ring of 5-7 members wherein said cyclic ring optionally contains up to three heteroatoms, independently selected from N, O and S, and N may be further optionally substituted by C 1-6 alkyl, and wherein the cyclic ring may be optionally substituted by ═O; R 2 and R 3 are independently selected from H, C 1-6 alkyl, C 1-6 alkoxy, phenyl, NH(CH 2 ) n -Ph, NH—C 1-6 alkyl, halo, alkoxy, CN, NO 2 , CONHR and SO 2 NHR; two of X 1 , X 2 and X 3 are N and the other is NR 4 wherein R 4 is hydrogen, C 1-6 alkyl, C 3-7 cycloalkyl, —(CH 2 ) p —CN, —(CH 2 ) p —CO 2 H, —(CH 2 ) p —CONHR 5 R 6 , —(CH 2 ) p COR 5 , —(CH 2 ) q (CR 7 ) 2 , —(CH 2 ) p OR 5 , (CH 2 ) q CH═CH—CN, —(CH 2 ) q —CH═CH—CO 2 H, —(CH 2 ) p —CH═CH—CONHR 5 R 6 , —(CH 2 ) p NHCOR 8 or —(CH 2 ) p NR 9 R 10 ; R 5 and R 6 are independently hydrogen or C 1-6 alkyl; R 7 is C 1-6 alkyl; R 8 is C 1-7 alkyl, or optionally substituted aryl, heteroaryl, arylC 1-6 alkyl or heteroaryl C 1-6 alkyl; R 9 and R 10 are independently selected from hydrogen, C 1-6 alkyl, aryl and arylC 1-6 alkyl; p is 0-4; and q is 1-4 and salts and solvates thereof, are disclosed, as are methods for their preparation, pharmaceutical compositions containing them and their use in medicine.

  式(I)的苯基取代三唑 其中 R 1 是萘基或苯基，可任选被一个或多个取代基取代，这些取代基选自卤、-O-C 1-6 烷基、-S-C 1-6 烷基、C 1-6 烷基，C 1-6 卤代烷基、-O-(CH 2 ) n -Ph，-S-(CH 2 ) n -Ph、氰基、苯基和 CO 2 R，其中 R 是氢或 C 1-6 烷基，且 n 为 0、1、2 或 3；或 R 1 是苯基或吡啶基，与由 5-7 个成员组成的芳香族或非芳香族环合并，其中所述环可任选包含最多三个杂原子，这些杂原子独立地选自 N、O 和 S，且 N 可进一步任选被 C 1-6 烷基取代。 1-6 烷基取代，其中环环可任选被 ═O 取代； R 2 和 R 3 独立选自 H、C 1-6 烷基、C 1-6 烷氧基、苯基、NH(CH 2 ) n -苯基、NH-C 1-6 烷基、卤代、烷氧基、CN、NO 2 、CONHR 和 SO 2 NHR； X 的两个 1 , X 2 和 X 3 是 N，另一个是 NR 4 其中 R 4 是氢、C 1-6 烷基 3-7 环烷基、-(CH 2 ) p -CN，-(CH 2 ) p -CO 2 H, -(CH 2 ) p -CONHR 5 R 6 ，-(CH 2 ) p COR 5 ，-(CH 2 ) q (CR 7 ) 2 ，-(CH 2 ) p 或 5 , (CH 2 ) q CH═CH-CN, -(CH 2 ) q 2 ) q -CH═CH-CO 2 H, -(CH 2 ) p -CH═CH-CONHR 5 R 6 ，-(CH 2 ) p NHCOR 8 或-(CH 2 ) p NR 9 R 10 ; R 5 和 R 6 独立地为氢或 C 1-6 烷基； R 7 是 C 1-6 烷基； R 8 是 C 1-7 烷基，或任选取代的芳基、杂芳基、芳基C 1-6 烷基或杂芳基 C 1-6 烷基； R 9 和 R 10 独立选自氢、C 1-6 烷基、芳基和芳基C 1-6 烷基；p 为 0-4；q 为 1-4，并公开了它们的盐和溶剂，以及它们的制备方法、含有它们的药物组合物和它们在医学中的用途。
• PHENYL SUBSTITUTED TRIAZOLES AND THEIR USE AS SELECTIVE INHIBORS OF AKL5 KINASE
  申请人：SMITHKLINE BEECHAM CORPORATION

  公开号：EP1444232A1

  公开（公告）日：2004-08-11
• [EN] PHENYL SUBSTITUTED TRIAZOLES AND THEIR USE AS SELECTIVE INHIBORS OF AKL5 KINASE<br/>[FR] TRIAZOLES A SUBSTITUTION PHENYLE ET LEUR UTILISATION EN TANT QU'INHIBITEURS SELECTIFS DE LA KINASE ALK5
  申请人：SMITHKLINE BEECHAM CORP

  公开号：WO2003042211A1

  公开（公告）日：2003-05-22

  Phenyl substituted triazoles of formula (I) wherein R1 is naphthyl or phenyl optionally substituted with one or more substituents selected from halo, -O-C1-6alkyl, -S-C1-6alkyl, C1-6alkyl, C1-6haloalkyl, -O-(CH2)n-Ph, -S-(CH2)n-Ph, cyano, phenyl, and CO2R, wherein R is hydrogen or C1-6alkyl, and n is 0, 1, 2 or 3; or R1 is phenyl or pyridyl fused with an aromatic or non-aromatic cyclic ring of 5-7 members wherein said cyclic ring optionally contains up to three heteroatoms, independently selected from N, O and S, and N may be further optionally substituted by C1-6 alkyl, and wherein the cyclic ring may be optionally substituted by =O; R2 and R3 are independently selected from H, C1-6alkyl, C1-6alkoxy, phenyl, NH(CH2)n-Ph, NH-C1-6alkyl, halo, alkoxy, CN, NO2, CONHR and SO2NHR; two of X1, X2 and X3 are N and the other is NR4 wherein R4 is hydrogen, C1-6alkyl, C3-7cycloalkyl, -(CH2)p-CN, -(CH2)p-CO2H, -(CH2)p-CONHR5R6, -(CH2)pCOR5, -(CH2)q(OR7)2, -(CH2)pOR5, -(CH2)q-CH=CH-CN, -(CH2)q-CH=CH-CO2H, -(CH2)p-CH=CH-CONHR5R6, -(CH2)pNHCOR8 or -(CH2)pNR9R10; R5 and R6 are independently hydrogen or C1-6alkyl; R7 is C1-6alkyl;R8 is C1-7alkyl, or optionally substituted aryl, heteroaryl, arylC1-6alkyl or heteroaryl C1-6alkyl; R9 and R10 are independently selected from hydrogen, C1-6alkyl, aryl and arylC1-6alkyl; p is 0-4; and q is 1-4 and salts and solvates thereof, are disclosed, as are methods for their preparation, pharmaceutical compositions containing them and their use in medicine.