4-[(4-Hydroxyphenyl)methyl-(1,2,4-triazol-4-yl)amino]-2-pyrrolidin-1-ylbenzonitrile | 1268822-03-2

• 分子结构分类: 有机化合物 - 有机杂环化合物 - 吡咯烷类
• 英文名称: 4-[(4-Hydroxyphenyl)methyl-(1,2,4-triazol-4-yl)amino]-2-pyrrolidin-1-ylbenzonitrile
• CAS: 1268822-03-2
• 化学式: C₂₀H₂₀N₆O
• 分子量: 360.418
• InChiKey: RRKSZFOQQBOBPA-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  3
• 重原子数：
  27
• 可旋转键数：
  5
• 环数：
  4.0
• sp3杂化的碳原子比例：
  0.25
• 拓扑面积：
  81.2
• 氢给体数：
  1
• 氢受体数：
  6

文献信息

• [EN] AROMATASE INHIBITOR<br/>[FR] INHIBITEUR D'AROMATASE
  申请人：STERIX LTD

  公开号：WO2011023989A1

  公开（公告）日：2011-03-03

  There is provided a compound of formula (I) wherein Z is selected from N and CR22, wherein R22 is H or a bond with D, wherein D is selected from a bond, C=O, and linear or branched hydrocarbon groups having a carbon chain of from 1 to 6 carbon atoms, wherein the carbon chain optionally contains an oxy group (=0), an ether (-0-) or thioether (-S-) link, wherein R1 is selected from :triazolyl, imidazolyl, pyrimidinyl radical wherein each of R2 to R6 is independently selected from -H, NO2, halo, -CN, -N[(C=O)0-1R12][(C=O)0-1R13] and -(CH2)0-1R14, or two adjacent groups of R2 to R6, together with the carbon atoms to which they are attached, form a ring, wherein at least one of R2 to R6 is -CN, wherein (i) at least one of R2 to R6 is -(CH2)0-1R14, or (ii) at least one of R2 to R6 is -N[(C=O)0-1, R12][(C=O)0-1R13], or (iii) at least two adjacent groups of R2 to R6 together with the carbon atoms to which they are attached, form a ring, or (iv) at least one of R2 to R6 is -(CH2)0-1O-R'14, wherein R12 and R13 are independently selected from H, linear or branched hydrocarbon groups having a carbon chain of from 1 to 10 carbon atoms, or together with the atoms to which they are attached, may form a mono or bicyclic ring having from 5 to14 ring members wherein R14 is selected from: aliphatic ring systems; unsubstituted or substituted monocyclic aliphatic heterocycles; unsubstituted or substituted heteroaryl radical, and unsubstituted or substituted phenyl group; the group of formula (a) wherein t is 1 or 2, wherein R'14 is a unsubstituted or substituted phenyl group, wherein each of R7 to R11 is independently selected from -H, NO2, halo, -O-(C1-C6)haloalkyl, (C1-C6)haloalkyl, (C1-C6)alkyl, -CN, -OH, -OPh, -OBn, -Ph, -OSO2NR15R16, -SO2R26, -SO2NR27NR28, -O-(C1C6)alkyl, -(C=O)0-1NR29R30 and -CO(O)0-1R31; wherein R15 and R16 are independently selected from H, alkyl, cycloalkyl, alkenyl, acyl and aryl, or combinations thereof, or together represent alkylene, wherein the or each alkyl or cycloalkyl or alkenyi optionally contain one or more hetero atoms or groups wherein each of R26 to R31 is independently selected from H, alkyl, cycloalkyl, alkenyl, acyl and aryl, or combinations thereof, or together represent alkylene, wherein the or each alkyi or cycloalky! or alkenyl optionally contain one or more hetero atoms or groups, or any pharmaceutically acceptable salts thereof.

  提供了一个式(I)的化合物，其中Z从N和CR22中选择，其中R22是H或与D形成键，其中D从键，C=O和线性或支链碳链为1至6个碳原子的烃基中选择，其中碳链可选地含有氧基(=0)，醚(-0-)或硫醚(-S-)键，其中R1从：三唑基，咪唑基，嘧啶基中选择，其中R2到R6中的每个独立地从-H，NO2，卤素，-CN，-N[(C=O)0-1R12][(C=O)0-1R13]和-(CH2)0-1R14中选择，或者R2到R6中的两个相邻基团，与它们连接的碳原子一起形成一个环，其中R2到R6中至少有一个是-CN，其中(i)R2到R6中至少有一个是-( )0-1R14，或者(ii)R2到R6中至少有一个是-N[(C=O)0-1, R12][(C=O)0-1R13]，或者(iii)R2到R6中至少有两个相邻基团，与它们连接的碳原子一起形成一个环，或者(iv)R2到R6中至少有一个是-( )0-1O-R'14，其中R12和R13独立地从H，线性或支链碳链为1至10个碳原子的烃基中选择，或者与它们连接的原子一起，可以形成具有5至14个环成员的单环或双环环，其中R14从中选择：脂环系统；未取代或取代的单环脂杂环；未取代或取代的杂芳基，和未取代或取代的苯基；式(a)的基团，其中t为1或2，其中R'14是未取代或取代的苯基，其中R7到R11中的每个独立地从-H， ，卤素，-O-(C1-C6)卤代烷基，(C1-C6)卤代烷基，(C1-C6)烷基，-CN，-OH，-OPh，-OBn，-Ph，-OSO2NR15R16，-SO2R26，-SO2NR27NR28，-O-(C1C6)烷基，-(C=O)0-1NR29R30和-CO(O)0-1R31中选择；其中R15和R16独立地从H，烷基，环烷基，烯基，酰基和芳基中选择，或者它们的组合，或者一起代表烷基，其中每个R26到R31独立地从H，烷基，环烷基，烯基，酰基和芳基中选择，或者它们的组合，或者一起代表烷基，其中每个烷基或环烷基或烯基可选地含有一个或多个杂原子或基团，或其任何药学上可接受的盐。
• COMPOUND
  申请人：Woo Lok Wai Lawrence

  公开号：US20120238550A1

  公开（公告）日：2012-09-20

  There is provided a compound of formula I wherein Z is selected from N and CR 22 , wherein R 22 is H or a bond with D; wherein D is selected from a bond, C═O, and linear or branched hydrocarbon groups having a carbon chain of from 1 to 6 carbon atoms, wherein the carbon chain optionally contains an oxy group (═O), an ether (—O—) or thioether (—S—) link, wherein R 1 is selected from: triazolyl, imidazolyl, pyrimidinyl radical wherein each of R 2 to R 6 is independently selected from —H, NO 2 , halo, —CN, —N[(C═O) 0-1 R 12 ][(C═O) 0-1 R 13 ] and —(CH 2 ) 0-1 R 14 , or two adjacent groups of R 2 to R 6 , together with the carbon atoms to which they are attached, form a ring, wherein at least one of R 2 to R 6 is —CN, wherein (i) at least one of R 2 to R 6 is —(CH 2 ) 0-1 R 14 , or (ii) at least one of R 2 to R 6 is —N[(C═O) 0-1 R 12 ][(C═O) 0-1 R 13 ], or (iii) at least two adjacent groups of R 2 to R 6 together with the carbon atoms to which they are attached, form a ring, or (iv) at least one of R 2 to R 6 is —(CH 2 ) 0-1 —O—R′ 14 , wherein R 12 and R 13 are independently selected from H, linear or branched hydrocarbon groups having a carbon chain of from 1 to 10 carbon atoms, or together with the atoms to which they are attached, may form a mono or bicyclic ring having from 5 to 14 ring members wherein R 14 is selected from: aliphatic ring systems unsubstituted or substituted monocyclic aliphatic heterocycles; unsubstituted or substituted heteroaryl radical, and unsubstituted or substituted phenyl group; the group of formula wherein t is 1 or 2 wherein R′ 14 is a unsubstituted or substituted phenyl group; wherein each of R 7 to R 11 is independently selected from —H, NO 2 , halo, —O—(C 1 -C 6 )haloalkyl, (C 1 -C 6 )haloalkyl, (C 1 -C 6 )alkyl, —CN, —OH, —OPh, —OBn, -Ph, —OSO 2 NR 15 R 16 , —SO 2 R 26 , —SO 2 NR 27 R 28 , —O—(C 1 -C 6 )alkyl, —(C═O) 0-1 NR 29 R 30 and —CO(O) 0-1 R 31 ; wherein R 15 and R 16 are independently selected from H, alkyl, cycloalkyl, alkenyl, acyl and aryl, or combinations thereof, or together represent alkylene, wherein the or each alkyl or cycloalkyl or alkenyl optionally contain one or more hetero atoms or groups wherein each of R 26 to R 31 is independently selected from H, alkyl, cycloalkyl, alkenyl, acyl and aryl, or combinations thereof, or together represent alkylene, wherein the or each alkyl or cycloalkyl or alkenyl optionally contain one or more hetero atoms or groups; or any pharmaceutically acceptable salts thereof.

  提供了一种化合物，其化学式为I，其中Z从N和CR22中选择，其中R22为H或与D形成键结；D从键，C═O和线性或支链碳链为1至6个碳原子的烃基中选择，其中碳链可以包含氧基（═O），醚（—O—）或硫醚（—S—）连接，其中R1从三唑基，咪唑基，嘧啶基中选择；R2至R6中的每个独立地选择自—H，NO2，卤素，—CN，—N[(C═O)0-1R12][(C═O)0-1R13]和—(CH2)0-1R14，或R2至R6中的两个相邻基团连同它们附着的碳原子形成环；其中至少一个R2至R6为—CN；其中（i）至少一个R2至R6为—( )0-1R14，或（ii）至少一个R2至R6为—N[(C═O)0-1R12][(C═O)0-1R13]，或（iii）至少两个相邻的R2至R6基团连同它们附着的碳原子形成环，或（iv）至少一个R2至R6为—( )0-1—O—R′14，其中R12和R13独立选择自1至10个碳原子的线性或支链烃基，或与它们附着的原子一起形成具有从5至14个环成员的单环或双环；其中R14从：脂环系统，未取代或取代的单环脂肪族杂环，未取代或取代的杂芳基基团和未取代或取代的苯基中选择；式中t为1或2；其中R′14为未取代或取代的苯基；其中R7至R11中的每个独立地选择自—H， ，卤素，—O—（C1-C6）卤代烷基，（C1-C6）卤代烷基，（C1-C6）烷基，—CN，—OH，—OPh，—OBn，-Ph，—OSO2NR15R16，—SO2R26，—SO2NR27R28，—O—（C1-C6）烷基，—（C═O）0-1NR29R30和—CO（O）0-1R31；其中R15和R16独立选择自H，烷基，环烷基，烯基，酰基和芳基，或它们的组合，或一起表示为烷基，其中每个烷基或环烷基或烯基可以选择包含一个或多个杂原子或基团；其中R26至R31中的每个独立地选择自H，烷基，环烷基，烯基，酰基和芳基，或它们的组合，或一起表示为烷基，其中每个烷基或环烷基或烯基可以选择包含一个或多个杂原子或基团；或其任何药学上可接受的盐。
• AROMATASE INHIBITOR
  申请人：EstryX Pharma Limited

  公开号：EP2470512B1

  公开（公告）日：2018-05-02
• US8846737B2
  申请人：——

  公开号：US8846737B2

  公开（公告）日：2014-09-30