3-Hydroxy-pyrazolo<17,16-c>oestratrien-(1,3,5(10)) | 3460-91-1

• 分子结构分类: 有机化合物 - 苯类化合物 - 菲及其衍生物
• 英文名称: 3-Hydroxy-pyrazolo<17,16-c>oestratrien-(1,3,5(10))
• 英文别名: Oestra-1,3,5(10)-trien-3-ol<17,16-c>-pyrazol；3-Hydroxy-Δ^1,3,5(10)-oestratrieno<17,16-c>pyrazol；1'(2')H-estra-1,3,5(10)-trieno[17,16-c]pyrazol-3-ol；(9S)-9-methyl-6,7-diazapentacyclo[10.8.0.02,9.04,8.013,18]icosa-4(8),5,13(18),14,16-pentaen-16-ol
• CAS: 3460-91-1
• 化学式: C₁₉H₂₂N₂O
• 分子量: 294.396
• InChiKey: LYPKZGCWSASPDL-QMUDONBSSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  4
• 重原子数：
  22
• 可旋转键数：
  0
• 环数：
  5.0
• sp3杂化的碳原子比例：
  0.53
• 拓扑面积：
  48.9
• 氢给体数：
  2
• 氢受体数：
  2

文献信息

• 17beta-hydroxysteroid dehydrogenase inhibitors
  申请人：Sterix Limited

  公开号：EP2336146A1

  公开（公告）日：2011-06-22

  There is provided a compound of Formula I wherein (I) R1 is a selected from (i) an alkyloxyalkyl group (ii) a nitrile group, and wherein R2 is capable of forming a hydrogen bond (iii) alkylaryl group, wherein the aryl group is substituted by other than a C1-10 group (iv) alkenylaryl group wherein the aryl group is substituted (v) alkylheteroaryl group, wherein when heteroaryl group comprises only C and N in the ring, the aryl group is substituted by other than a methyl group (vi) alkenylheteroaryl group, (vii) =N-O-alkyl or =N-O-H group (viii) branched alkenyl (ix) alkyl-alcohol group (x) amide or alkylamide wherein (a) the alkyl of the alkylamide is - CH2- or -CH2CH2-, (b) the amide is di-substituted and/or (c) the amide is substituted with at least one of alkylheterocycle group, alkenylheterocycle group, alkylheteroaryl group, alkenylheteroaryl group, heteroaryl group, alkylamine group, alkyloxyalkyl group, alkylaryl group, straight or branched alkyl group, (xi) -CHO so that R1 together with R3 provide the enol tautomer OR R1 together with R3 form (xii) a pyrazole wherein (a) R4 is =N-O-alkyl or =N-O-H group, (b) the pyrazole is substituted with one of alkyl-OH group, alkyl ester group, alkyloxyalkyl group, branched alkyl group, and an amide and/or (c) the 2 position is substituted with a group selected from -OH and -O-hydrocarbyl (xiii) a heteroaryl ring to provide a compound of the formula (II) R2 is selected from groups capable of forming a hydrogen bond , a sulphamate group, a phosphonate group, a thiophosphonate group, a sulphonate group and a sulphonamide group; and (III)R3 is selected from -OH, =O, or a -C(=O)- mimetic

  提供了一种式 I 的化合物 其中(I)R1选自(i)烷氧基烷基(ii)腈基，其中R2能形成氢键(iii)烷芳基，其中芳基被C1-10基团以外的基团取代(iv)烯芳基，其中芳基被取代(v)烷基杂芳基，其中当杂芳基在环中仅包括C和N时，芳基被甲基以外的基团取代(vi)烯基杂芳基、(vii) =N-O-烷基或 =N-O-H-基团 (viii) 支链烯基 (ix) 烷醇基 (x) 酰胺或烷酰胺，其中 (a) 烷酰胺的烷基是-CH2-或- -，(b) 酰胺是二取代的和/或 (c) 酰胺被烷基杂环基团中的至少一个取代、烯基杂环基团、烷基杂芳基基团、烯基杂芳基基团、杂芳基基团、烷基胺基团、烷氧基烷基基团、烷芳基基团、直链或支链烷基基团中的至少一个被取代； (xi) -CHO，这样 R1 与 R3 一起提供烯醇同分异构体 (xii) 吡唑，其中 (a) R4 为 =N-O- 烷基或 =N-O-H 基团，(b) 吡唑被烷基-OH 基团、烷基酯基团、烷氧基烷基基团、支链烷基基团和酰胺中的一个基团取代，和/或 (c) 2 位被选自-OH 和-O-氢羰基的基团取代 (xiii) 杂芳基环，提供式中化合物 (II) R2 选自能形成氢键的基团、氨基磺酸基、膦酸基、硫代磷酸基、磺酸基和磺酰胺基； (III) R3 选自-OH、＝O 或-C(＝O)-模拟基。
• US8003783B2
  申请人：——

  公开号：US8003783B2

  公开（公告）日：2011-08-23