4-[3-(4-氟苯基)-2-羟基-1-(1H-1,2,4-三唑-1-基)丙基]-苯甲腈 | 204714-56-7

• 分子结构分类: 有机化合物 - 苯丙烷和聚酮 - 直链 1,3-二芳基丙烷
• 中文名称: 4-[3-(4-氟苯基)-2-羟基-1-(1H-1,2,4-三唑-1-基)丙基]-苯甲腈
• 英文名称: p-(3-(p-Fluorophenyl)-2-hydroxy-1-(1H-1,2,4-triazol-1-yl)propyl)benzonitrile
• 英文别名: 4-[3-(4-fluorophenyl)-2-hydroxy-1-(1,2,4-triazol-1-yl)propyl]benzonitrile
• CAS: 204714-56-7
• 化学式: C₁₈H₁₅FN₄O
• 分子量: 322.3
• InChiKey: SLJZVZKQYSKYNV-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  2.8
• 重原子数：
  24
• 可旋转键数：
  5
• 环数：
  3.0
• sp3杂化的碳原子比例：
  0.17
• 拓扑面积：
  74.7
• 氢给体数：
  1
• 氢受体数：
  5

反应信息

• 作为产物：
  描述：

  4-(1H-1,2,4-三唑-1-基甲基)苯甲腈 、 对氟苯乙醛 生成 4-[3-(4-氟苯基)-2-羟基-1-(1H-1,2,4-三唑-1-基)丙基]-苯甲腈
  参考文献：
  名称：

  Selective aromatase inhibiting compounds

  摘要：

  公式（I）的新化合物，其中R.sub.1为H，CH.sub.3，OCH.sub.3，NO.sub.2，NH.sub.2，CN，CF.sub.3，CHF.sub.2，CH.sub.2 F或卤素，R.sub.2为从1-咪唑基，三唑基，四唑基，吡唑基，嘧啶基，噁唑基，噻唑基，异噁唑基和异噻唑基中选择的杂环基，R.sub.3为H或OH，R.sub.4为H，R.sub.5为H或OH；或R.sub.4为H，R.sub.3和R.sub.5结合形成键；或R.sub.3为H，R.sub.4和R.sub.5结合形成--(O)；R.sub.6为亚甲基，乙烯基，--CHOH--，--CH.sub.2 --CHOH--，--CHOH--CH.sub.2 --，--CH--CH--或--C(--O)--；或R.sub.4为H，R.sub.5和R.sub.6结合为--CH--或--CH--CH.sub.2 --；它们的立体异构体和非毒性药物可接受酸盐表现出选择性芳香化酶抑制作用，相比其脱酰化酶抑制作用。该发明的化合物在治疗雌激素依赖性疾病，如乳腺癌或良性前列腺增生（BPH）中具有价值。

  公开号：

  US05703109A1

文献信息

• Estrogen receptor modulators
  申请人：Wilkening R. Robert

  公开号：US20060094779A1

  公开（公告）日：2006-05-04

  The present invention relates to compounds and derivatives thereof, their synthesis, and their use as estrogen receptor modulators. The compounds of the instant invention are ligands for estrogen receptors and as such may be useful for treatment or prevention of a variety of conditions related to estrogen functioning including: bone loss, bone fractures, osteoporosis, metastatic bone disease, Paget's disease, periodontal disease, cartilage degeneration, endometriosis, uterine fibroid disease, hot flashes, increased levels of LDL cholesterol, cardiovascular disease, impairment of cognitive functioning, age-related mild cognitive impairment, cerebral degenerative disorders, restenosis, gynecomastia, vascular smooth muscle cell proliferation, obesity, incontinence, inflammation, inflammatory bowel disease, irritable bowel syndrome, sexual dysfunction, hypertension, retinal degeneration and cancer, in particular of the breast, uterus and prostate.

  本发明涉及化合物及其衍生物、其合成方法以及它们作为雌激素受体调节剂的用途。本发明化合物是雌激素受体的配体，因此可用于治疗或预防与雌激素功能相关的多种病症，包括：骨质流失、骨折、骨质疏松症、骨转移性疾病、佩吉特病、牙周病、软骨退化、子宫内膜异位症、子宫肌瘤病、潮热、低密度脂蛋白胆固醇水平升高、心血管疾病、认知功能障碍、与年龄相关的轻度认知障碍、脑退行性疾病、再狭窄、男性乳房发育、血管平滑肌细胞增殖、肥胖、尿失禁、炎症、炎性肠病、肠易激综合征、性功能障碍、高血压、视网膜退化及癌症，特别是乳腺癌、子宫癌和前列腺癌。
• Pharmaceutical compositions and methods comprising combinations of 2-alkylidene-19-nor-vitamin D derivatives and aromatase inhibitors
  申请人：Lee G. Andrew

  公开号：US20050065126A1

  公开（公告）日：2005-03-24

  The present invention relates to pharmaceutical compositions and methods of treatment comprising administering to a patient in need thereof a combination of a 2-alkylidene-19-nor-vitamin D derivative and an aromatase inhibitor. Particularly, the present invention relates to pharmaceutical compositions and methods of treatment comprising administering to a patient in need thereof 2-methylene-19-nor-20(S)-1α,25-dihydroxyvitamin D 3 and an aromatase inhibitor.

  本发明涉及制药组合物和治疗方法，包括向需要的患者施用一种2-烷基亚基-19-去氢维生素D衍生物和一种芳香化酶抑制剂的组合物。特别地，本发明涉及制药组合物和治疗方法，包括向需要的患者施用2-亚甲基-19-去氢-20(S)-1α,25-二羟基维生素D3和一种芳香化酶抑制剂。
• [EN] ESTROGEN RECEPTOR MODULATORS<br/>[FR] MODULATEURS DES RÉCEPTEURS DES ESTROGÈNES
  申请人：MERCK & CO INC

  公开号：WO2006012333A1

  公开（公告）日：2006-02-02

  The present invention relates to compounds and derivatives thereof, their synthesis, and their use as estrogen receptor modulators. The compounds of the instant invention are ligands for estrogen receptors and as such may be useful for treatment or prevention of a variety of conditions related to estrogen functioning including: bone loss, bone fractures, osteoporosis, metastatic bone disease, Paget’s disease, periodontal disease, cartilage degeneration, endometriosis, uterine fibroid disease, hot flashes, increased levels of LDL cholesterol, cardiovascular disease, impairment of cognitive functioning, cerebral degenerative disorders, restenosis, gynecomastia, vascular smooth muscle cell proliferation, obesity, incontinence, inflammation, inflammatory bowel disease, sexual dysfunction, hypertension, retinal degeneration and cancer, in particular of the breast, uterus and prostate.

  本发明涉及化合物及其衍生物，它们的合成以及它们作为雌激素受体调节剂的用途。本发明的化合物是雌激素受体的配体，因此可能对治疗或预防与雌激素功能相关的各种疾病具有用处，包括：骨质流失、骨折、骨质疏松症、转移性骨病、帕盖特病、牙周病、软骨退化、子宫内膜异位症、子宫肌瘤病、潮热、低密度脂蛋白胆固醇水平升高、心血管疾病、认知功能障碍、脑退行性疾病、再狭窄、男性乳腺发育、血管平滑肌细胞增殖、肥胖、失禁、炎症、炎症性肠病、性功能障碍、高血压、视网膜退行性疾病和癌症，特别是乳腺、子宫和前列腺癌。
• [EN] ESTROGEN RECEPTOR MODULATORS<br/>[FR] MODULATEURS DES RECEPTEURS OESTROGENIQUES
  申请人：MERCK & CO INC

  公开号：WO2005123757A1

  公开（公告）日：2005-12-29

  The present invention relates to compounds and derivatives thereof, their synthesis, and their use as estrogen receptor modulators. The compounds of the instant invention are ligands for estrogen receptors and as such may be useful for treatment or prevention of a variety of conditions related to estrogen functioning including: bone loss, bone fractures, osteoporosis, metastatic bone disease, Paget’s disease, periodontal disease, cartilage degeneration, endometriosis, uterine fibroid disease, hot flashes, increased levels of LDL cholesterol, cardiovascular disease, impairment of cognitive functioning, cerebral degenerative disorders, restenosis, gynecomastia, vascular smooth muscle cell proliferation, obesity, incontinence, inflammation, inflammatory bowel disease, sexual dysfunction, hypertension, retinal degeneration and cancer, in particular of the breast, uterus and prostate.

  本发明涉及化合物及其衍生物，它们的合成以及它们作为雌激素受体调节剂的用途。本发明的化合物是雌激素受体的配体，因此可能用于治疗或预防与雌激素功能相关的各种疾病，包括：骨质流失、骨折、骨质疏松症、转移性骨病、帕盖特病、牙周病、软骨退化、子宫内膜异位症、子宫肌瘤病、潮热、低密度脂蛋白胆固醇水平升高、心血管疾病、认知功能障碍、脑退行性疾病、再狭窄、男性乳房发育、血管平滑肌细胞增殖、肥胖、尿失禁、炎症、炎症性肠病、性功能障碍、高血压、视网膜退行性疾病和癌症，特别是乳腺、子宫和前列腺癌。
• [EN] ESTROGEN RECEPTOR MODULATORS<br/>[FR] MODULATEURS DES RECEPTEURS ESTROGENIQUES
  申请人：MERCK & CO INC

  公开号：WO2005051972A1

  公开（公告）日：2005-06-09

  The present invention relates to compounds and derivatives thereof, their synthesis, and their use as estrogen receptor modulators. The compounds of the instant invention are ligands for estrogen receptors and as such may be useful for treatment or prevention of a variety of conditions related to estrogen functioning including: bone loss, bone fractures, osteoporosis, metastatic bone disease, Paget’s disease, periodontal disease, cartilage degeneration, endometriosis, uterine fibroid disease, hot flashes, increased levels of LDL cholesterol, cardiovascular disease, impairment of cognitive functioning, cerebral degenerative disorders, restenosis, gynecomastia, vascular smooth muscle cell proliferation, obesity, incontinence, inflammation, inflammatory bowel disease, sexual dysfunction, hypertension, retinal degeneration and cancer, in particular of the breast, uterus and prostate.

  本发明涉及化合物及其衍生物，它们的合成以及它们作为雌激素受体调节剂的用途。本发明的化合物是雌激素受体的配体，因此可能用于治疗或预防与雌激素功能相关的各种疾病，包括：骨质疏松、骨折、骨转移病、帕吉特病、牙周病、软骨退化、子宫内膜异位症、子宫肌瘤病、潮热、低密度脂蛋白胆固醇水平升高、心血管疾病、认知功能障碍、脑退行性疾病、再狭窄、男性乳房发育、血管平滑肌细胞增殖、肥胖、失禁、炎症、炎性肠病、性功能障碍、高血压、视网膜退行性疾病和癌症，尤其是乳腺、子宫和前列腺癌。