4-[1-(2,2'-bithien-5-ylmethyl)-3,5-dimethyl-1H-pyrazol-4-yl]-2-chlorobenzonitrile | 1126775-54-9

• 分子结构分类: 有机化合物 - 有机杂环化合物 - 双噻吩和低聚噻吩
• 英文名称: 4-[1-(2,2'-bithien-5-ylmethyl)-3,5-dimethyl-1H-pyrazol-4-yl]-2-chlorobenzonitrile
• 英文别名: 2-Chloro-4-[3,5-dimethyl-1-[(5-thiophen-2-ylthiophen-2-yl)methyl]pyrazol-4-yl]benzonitrile
• CAS: 1126775-54-9
• 化学式: C₂₁H₁₆ClN₃S₂
• 分子量: 409.963
• InChiKey: UFZJCTRINLNROA-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  5.7
• 重原子数：
  27
• 可旋转键数：
  4
• 环数：
  4.0
• sp3杂化的碳原子比例：
  0.14
• 拓扑面积：
  98.1
• 氢给体数：
  0
• 氢受体数：
  4

文献信息

• SUBSTITUTED PYRAZOLE DERIVATIVES
  申请人：ITO Mitsuhiro

  公开号：US20090270359A1

  公开（公告）日：2009-10-29

  The present invention provides a novel pyrazole derivative and an androgen receptor antagonist containing the derivative. The present invention provides a compound represented by the formula (I′) wherein R 1 is a hydrogen atom, a group via a carbon atom, a group via a nitrogen atom, a group via an oxygen atom, or a group via a sulfur atom; R 2 is a phenyl group having cyano (the phenyl group may further have substituent(s) other than cyano); R 3 is a hydrogen atom, a group via a carbon atom, a group via a nitrogen atom, a group via an oxygen atom, or a group via a sulfur atom; R 4 is a cyclic group optionally having substituent(s); and X is methylene optionally having substituent(s), or CO, or a salt thereof.

  本发明提供一种新型吡唑衍生物和含有该衍生物的雄激素受体拮抗剂。本发明提供一种由下式表示的化合物(I′)：其中R1是氢原子、通过碳原子的基团、通过氮原子的基团、通过氧原子的基团或通过硫原子的基团；R2是苯基，带有氰基（苯基可能还有除氰基之外的取代基）；R3是氢原子、通过碳原子的基团、通过氮原子的基团、通过氧原子的基团或通过硫原子的基团；R4是可选地带有取代基的环状基团；X是亚甲基，可选地带有取代基，或CO，或其盐。
• SUBSTITUTED PYRAZOLE DERIVATIVE
  申请人：Ito Mitsuhiro

  公开号：US20100227846A1

  公开（公告）日：2010-09-09

  The present invention provides a novel pyrazole derivative and an androgen receptor antagonist containing the derivative. The present invention provides a compound represented by the formula (I′) wherein R 1 is a hydrogen atom, a group via a carbon atom, a group via a nitrogen atom, a group via an oxygen atom, or a group via a sulfur atom; R 2 is a phenyl group having cyano (the phenyl group may further have substituent(s) other than cyano); R 3 is a hydrogen atom, a group via a carbon atom, a group via a nitrogen atom, a group via an oxygen atom, or a group via a sulfur atom; R 4 is a cyclic group optionally having substituent(s); and X is methylene optionally having substituent(s), or CO, or a salt thereof.

  本发明提供了一种新的吡唑衍生物和含有该衍生物的雄激素受体拮抗剂。本发明提供了一种由式(I')表示的化合物，其中R1是氢原子，通过碳原子的基团，通过氮原子的基团，通过氧原子的基团或通过硫原子的基团; R2是具有氰基的苯基（苯基可以进一步具有除氰基以外的取代基）; R3是氢原子，通过碳原子的基团，通过氮原子的基团，通过氧原子的基团或通过硫原子的基团; R4是可选地具有取代基的环状基团; X是可选地具有取代基的亚甲基，或CO，或其盐。