5-<1-<(4-chlorophenyl)methyl>-5-fluorobenzimidazol-2-yl>-4,4-dimethylvaleronitrile | 147643-86-5

• 分子结构分类: 有机化合物 - 有机杂环化合物 - 苯并咪唑类
• 英文名称: 5-<1-<(4-chlorophenyl)methyl>-5-fluorobenzimidazol-2-yl>-4,4-dimethylvaleronitrile
• 英文别名: 5-[1-(4-chlorobenzyl)-5-fluorobenzimidazol-2-yl]-4,4-dimethylvaleronitrile；5-[1-[(4-chlorophenyl)methyl]-5-fluorobenzimidazol-2-yl]-4,4-dimethylpentanenitrile
• CAS: 147643-86-5
• 化学式: C₂₁H₂₁ClFN₃
• 分子量: 369.869
• InChiKey: SDOWHLFPZVNSOL-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  5.3
• 重原子数：
  26
• 可旋转键数：
  6
• 环数：
  3.0
• sp3杂化的碳原子比例：
  0.33
• 拓扑面积：
  41.6
• 氢给体数：
  0
• 氢受体数：
  3

反应信息

• 作为反应物：
  描述：

  5-<1-<(4-chlorophenyl)methyl>-5-fluorobenzimidazol-2-yl>-4,4-dimethylvaleronitrile 在 sodium hydroxide 作用下， 以 乙醇 、 水 为溶剂， 生成 5-<1-<(4-chlorophenyl)methyl>-5-fluorobenzimidazol-2-yl>-4,4-dimethylpentanoic acid
  参考文献：
  名称：

  Benzimidazole and azabenzimidazole derivatives which are thromboxane

  摘要：

  本发明涉及式##STR1##的衍生物，其中取代基在说明书中定义。这些化合物具有血栓素受体拮抗剂性质。

  公开号：

  US05128359A1
• 作为产物：
  描述：

  2,5-二氟硝基苯 在 镍 氢气 、 碘 、 potassium carbonate 、 溶剂黄146 作用下， 以 四氢呋喃 为溶剂， 反应 28.0h， 生成 5-<1-<(4-chlorophenyl)methyl>-5-fluorobenzimidazol-2-yl>-4,4-dimethylvaleronitrile
  参考文献：
  名称：

  Nicolai, Eric; Goyard, Joel; Benchetrit, Thierry, Journal of Medicinal Chemistry, 1993, vol. 36, # 9, p. 1176 - 1187

  摘要：

  DOI：

文献信息

• Benzimidazole and azabenzimidazole derivatives which are thromboxane
  申请人：Laboratoires UPSA

  公开号：US05128359A1

  公开（公告）日：1992-07-07

  The present invention relates to the derivatives of the formula ##STR1## where the substituents are defined in the specification. These compounds possess thromboxane receptor antagonist properties.

  本发明涉及式##STR1##的衍生物，其中取代基在说明书中定义。这些化合物具有血栓素受体拮抗剂性质。
• Azabenzimidazole derivatives which are thromboxane receptor antagonists
  申请人：Laboratoires UPSA

  公开号：US05124336A1

  公开（公告）日：1992-06-23

  The present invention relates to the derivatives of the formula ##STR1## in which: A is an aromatic ring or a nitrogen heterocycle; X.sub.1, X.sub.2, X.sub.3 and X.sub.4 are independently a hydrogen atom, a halogen atom, a lower alkyl radical, a C.sub.3 -C.sub.7 cycloalkyl radical, an alkoxy radical, an alkylthio radical, a sulfone group, SO.sub.2 -lower alkyl, a sulfoxide group, SO-lower alkyl, a trifluoromethyl group, a nitro group, a hydroxyl group, a methylene alcohol radical or a group COOR', in which R' is a hydrogen or a lower alkyl; X.sub.3 and X.sub.4 can also form a naphthalene with the phenyl; B is CR.sub.5 R.sub.6, R.sub.5 and R.sub.6 being a hydrogen atom, a lower alkyl or a C.sub.3 -C.sub.7 cycloalkyl radical, or the sulfur atom; R.sub.1, R.sub.2, R.sub.3 and R.sub.4 are independently a hydrogen atom, a lower alkyl radical or a C.sub.3 -C.sub.7 cycloalkyl radical; CR.sub.1 R.sub.2 or CR.sub.3 R.sub.4 can form with B, when the latter is CR.sub.5 R.sub.6, a cycloalkyl or a cycloalkene having 3 to 7 carbon atoms; R.sub.1 R.sub.2 and R.sub.3 R.sub.4 can also form a ring having 3 to 7 carbon atoms; n is an integer from 1 to 4 and can be 0 if R.sub.1 and R.sub.2 are other than hydrogen; and D is a chemical group which can be: COOR.sub.7, R.sub.7 being the hydrogen atom, a lower alky radical or a C.sub.3 -C.sub.7 cycloalkyl radical, CONH-R.sub.8, R.sub.8 being the hydrogen atom, a lower alkyl radical or a C.sub.3 -C.sub.7 cycloalkyl radical, or CN, and to their addition salts. The compounds are thromboxane antagonist receptors.

  本发明涉及公式##STR1##的衍生物，其中：A是芳香环或氮杂环；X.sub.1、X.sub.2、X.sub.3和X.sub.4分别是氢原子、卤素原子、较低烷基基团、C.sub.3 -C.sub.7环烷基基团、烷氧基团、烷基硫基团、砜基、SO.sub.2 -较低烷基、亚砜基、SO-较低烷基、三氟甲基基团、硝基、羟基、亚甲醇基团或基团COOR'，其中R'是氢或较低烷基；X.sub.3和X.sub.4还可以与苯基形成萘；B是CR.sub.5 R.sub.6，R.sub.5和R.sub.6是氢原子、较低烷基或C.sub.3 -C.sub.7环烷基基团，或硫原子；R.sub.1、R.sub.2、R.sub.3和R.sub.4分别是氢原子、较低烷基基团或C.sub.3 -C.sub.7环烷基基团；CR.sub.1 R.sub.2或CR.sub.3 R.sub.4可以与B形成，当后者是CR.sub.5 R.sub.6时，具有3至7个碳原子的环烷基或环烯烃；R.sub.1 R.sub.2和R.sub.3 R.sub.4还可以形成具有3至7个碳原子的环；n是1到4的整数，如果R.sub.1和R.sub.2不是氢，则可以为0；D是一种化学基团，可以是：COOR.sub.7，其中R.sub.7是氢原子、较低烷基基团或C.sub.3 -C.sub.7环烷基基团，CONH-R.sub.8，其中R.sub.8是氢原子、较低烷基基团或C.sub.3 -C.sub.7环烷基基团，或CN，以及它们的加合物盐。这些化合物是血栓素拮抗受体。
• US5124336A
  申请人：——

  公开号：US5124336A

  公开（公告）日：1992-06-23
• US5128359A
  申请人：——

  公开号：US5128359A

  公开（公告）日：1992-07-07
• Nicolai, Eric; Goyard, Joel; Benchetrit, Thierry, Journal of Medicinal Chemistry, 1993, vol. 36, # 9, p. 1176 - 1187
  作者：Nicolai, Eric、Goyard, Joel、Benchetrit, Thierry、Teulon, Jean-Marie、Caussade, Francois、et al.

  DOI：——

  日期：——