5-苯基-1H-吡唑-4-羧酸乙酯 | 861585-88-8

• 分子结构分类: 有机化合物 - 有机杂环化合物 - 唑类
• 中文名称: 5-苯基-1H-吡唑-4-羧酸乙酯
• 中文别名: 3-苯基-1H-吡唑-4-甲酸乙酯
• 英文名称: ethyl 3-phenyl-1H-pyrazole-4-carboxylate
• 英文别名: 3-phenyl-4-ethoxycarbonylpyrazole；3-phenyl-1(2)H-pyrazole-4-carboxylic acid ethyl ester；3-Phenyl-1(2)H-pyrazol-4-carbonsaeure-aethylester；ethyl 5-phenyl-1H-pyrazole-4-carboxylate
• CAS: 861585-88-8；181867-24-3
• 化学式: C₁₂H₁₂N₂O₂
• 分子量: 216.239
• InChiKey: LQIYWOVORITWEA-UHFFFAOYSA-N

物化性质

• 熔点：
  112-113 °C
• 沸点：
  427.0±33.0 °C(Predicted)
• 密度：
  1.196±0.06 g/cm3(Predicted)

计算性质

• 辛醇/水分配系数(LogP)：
  2.1
• 重原子数：
  16
• 可旋转键数：
  4
• 环数：
  2.0
• sp3杂化的碳原子比例：
  0.17
• 拓扑面积：
  55
• 氢给体数：
  1
• 氢受体数：
  3

反应信息

• 作为反应物：
  描述：

  5-苯基-1H-吡唑-4-羧酸乙酯 在 盐酸 作用下， 生成 5-苯基-1H-吡唑-4-羧酸
  参考文献：
  名称：

  Dains; Long, Journal of the American Chemical Society, 1921, vol. 43, p. 1202

  摘要：

  DOI：
• 作为产物：
  描述：

  alkaline earth salt of/the/ methylsulfuric acid 在 肼 作用下， 生成 5-苯基-1H-吡唑-4-羧酸乙酯
  参考文献：
  名称：

  Dains; Long, Journal of the American Chemical Society, 1921, vol. 43, p. 1202

  摘要：

  DOI：

文献信息

• 2-Benzoyl-2-ethoxycarbonylvinyl-1 and 2-benzoylamino-2-methoxy-carbonylvinyl-1 as<i>N</i>-protecting groups in peptide synthesis. Their application in the synthesis of dehydropeptide derivatives containing<i>N</i>-terminal 3-heteroarylamino-2,3-dehydroalanine
  作者：Jurij Svete、Mateja Aljaž-Rožič、Branko Stanovnik

  DOI：10.1002/jhet.5570340128

  日期：1997.1

  and 2-benzoylamino-2-methoxycarbonylvinyl groups in the peptide synthesis. Reactions of ethyl 2-benzoyl-3-dimethylaminopropenoate (6) with α-amino acids gave N-(2-benzoyl-2-ethoxycarbonylvinyl-1)-α-amino acids 13–19. These were coupled with various amino acid esters to form N-(2-benzoyl-2-ethoxycar-bonylvinyl-1)-protected dipeptide esters 20–31. The removal of 2-benzoyl-2-ethoxycarbonylvinyl-1 group

  2-苯甲酰基-3-二甲基氨基丙酸乙酯（6）和2-苯甲酰基氨基-3-二甲基氨基丙酸甲酯（46）被用作保护2-苯甲酰基-2-乙氧基羰基乙烯基-1和2-苯甲酰基氨基-2的氨基的试剂。肽合成中的-甲氧基羰基乙烯基。2-苯甲酰基-3-二甲基氨基丙酸乙酯（6）与α-氨基酸的反应得到N-（2-苯甲酰基-2-乙氧基羰基乙烯基-1）-α-氨基酸13-19。将它们与各种氨基酸酯偶联，形成N-（2-苯甲酰基-2-乙氧基羰基-乙烯基-1）保护的二肽酯20-31。通过肼一盐酸盐或羟胺盐酸盐去除2-苯甲酰基-2-乙氧基羰基乙烯基-1基团，可以高收率得到二肽酯32-41的氢氯化物。类似地，用甘氨酸取代2-苯甲酰基氨基-3-二甲基氨基丙酸甲酯（46）中的二甲基氨基得到N-（2-苯甲酰基氨基-2-甲氧基碳原子-乙烯基-1）甘氨酸（47），其与甘氨酸乙酯偶联得到N- [ N-（2-苯甲酰基氨基-2-甲氧基羰基乙烯基-1）甘氨酰]甘氨酸乙酯（48）。用2-氨基-4
• Alkyl (<i>E,Z</i>)-2-(2-benzoyl-2-ethoxycarbonyl-1-ethenyl)amino-3-dimethylaminopropenoates in the synthesis of fused pyrimidinones. A facile route to 3-aminoazino-4<i>H</i>-pyrimidin-4-ones
  作者：Sonja Strah、Amalija Golobič、Ljubo Golič、Branko Stanovnik

  DOI：10.1002/jhet.5570340521

  日期：1997.9

  Alkyl (E,Z)-2-(2-benzoyl-2-ethoxycarbonyl-1-ethenyl)amino-3-dimethylaminopropenoates 1a,b react with het-eroarylamines 2 to give alkyl 2-(2-benzoyl-2-ethoxycarbonyl-1-ethenyl)amino-3-heteroarylaminopropenoates 3-13. These were cyclized into fused 3-(2-benzoyl-2-ethoxycarbonyl-1-ethenyl)amino-4H-azolo- (or azino)-pyrim-idin-4-ones 14-18. 2-Benzoyl-2-ethoxycarbonyl-1-ethenyl group can be easily removed

  烷基（E，Z）-2-（2-苯甲酰基-2-乙氧基羰基-1-乙烯基）氨基-3-二甲基氨基丙酸酯1a，b与杂-氨基芳基胺2反应生成烷基2-（2-苯甲酰基-2-乙氧基羰基- 1-乙烯基）氨基-3-杂芳基氨基丙酸酯3-13。这些被环化成稠合的3-（2-苯甲酰基-2-乙氧羰基-1-乙烯基）氨基-4- ħ -azolo-（或连氮）-pyrim-啶-4-酮14-18。2-苯甲酰基-2-乙氧羰基-1-乙烯基可以从3-（2-苯甲酰基-2-乙氧羰基-1- emenyl）氨基-8- memyl-4容易地除去ħ -吡啶并[1,2一]嘧啶-4-一（14），得到3-氨基-8-甲基-4 H-吡啶并[1,2-a]嘧啶-4-一（19）。的结构通过X射线分析确认1a。
• [EN] HETEROCYCLIC DERIVATES<br/>[FR] DÉRIVÉS HÉTÉROCYCLIQUES
  申请人：KALVISTA PHARMACEUTICALS LTD

  公开号：WO2014188211A1

  公开（公告）日：2014-11-27

  The present invention provides compounds of formula (I): compositions comprising such compounds; the use of such compounds in therapy (for example in the treatment or prevention of a disease or condition in which plasma kallikrein activity is implicated); and methods of treating patients with such compounds; wherein R5, R6, R7, A, B,W, X, Y and Z are as defined herein.

  本发明提供了化合物的结构公式（I）：包含这些化合物的组合物；在治疗中使用这些化合物（例如，在涉及血浆激肽酶活性的疾病或症状的治疗或预防中）；以及使用这些化合物治疗患者的方法；其中R5、R6、R7、A、B、W、X、Y和Z如本文所定义。
• 5-membered n-heterocyclic compounds with hypoglycemic and hypolipidemic activity
  申请人：Takeda Pharmaceutical Company Limited

  公开号：US07179823B1

  公开（公告）日：2007-02-20

  A compound of formula (I) F wherein R1 represents a hydrocarbon group which may be substituted or a heterocyclic group which may be substituted; x represents a bond, an oxygen atom, a sulfur atom, or a group of the formula: —CO—, —CS—, —CR4(OR5)— or —NR6— wherein each of R4 and R6 represents a hydrogen atom or a hydrocarbon group which may be stubstituted, R5 represents a hydrogen atom or a protective group for a hydroxyl group; m represents an integer of 0 to 3; Y represents an oxygen atom, a sulfur atom, or a group of the formula: —SO—, —SO2—, —NR7—, —CONR7— or —NR7CO— wherein R7 represents a hydrogen atom or a hydrocarbon group which may be substituted; ring A represents an aromatic ring which may further have 1 to 3 substituents; n represents an integer of 1 to 8; ring B represents a nitrogen-containing 5-membered hetero ring which may further be substituted by an alkyl group.

  化合物的式子为（I）F，其中R1代表一个可以被取代的碳氢基团或杂环基团；x代表一个键、一个氧原子、一个硫原子或者一个式子为：—CO—、—CS—、—CR4(OR5)—或—NR6—的基团，其中R4和R6分别代表一个氢原子或者一个可以被取代的碳氢基团，R5代表一个氢原子或者一个羟基的保护基团；m代表一个0到3的整数；Y代表一个氧原子、一个硫原子或者一个式子为：—SO—、—SO2—、—NR7—、—CONR7—或—NR7CO—的基团，其中R7代表一个氢原子或者一个可以被取代的碳氢基团；环A代表一个芳香环，可以有1到3个取代基；n代表一个1到8的整数；环B代表一个含氮的5元杂环，可以有一个烷基的取代基。
• KINASE INHIBITORS USEFUL FOR THE TREATMENT OF MYLEOPROLIFIC DISEASES AND OTHER PROLIFERATIVE DISEASES
  申请人：Flynn Daniel L.

  公开号：US20080269267A1

  公开（公告）日：2008-10-30

  Compounds of the present invention find utility in the treatment of mammalian cancers and especially human cancers including but not limited to malignant melanomas, solid tumors, glioblastomas, ovarian cancer, pancreatic cancer, prostate cancer, lung cancers, breast cancers, kidney cancers, hepatic cancers, cervical carcinomas, metastasis of primary tumor sites, myeloproliferative diseases, chronic myelogenous leukemia, leukemias, papillary thyroid carcinoma, non-small cell lung cancer, mesothelioma, hypereosinophilic syndrome, gastrointestinal stromal tumors, colonic cancers, ocular diseases characterized by hyperproliferation leading to blindness including various retinopathies, diabetic retinopathy, rheumatoid arthritis, asthma, chronic obstructive pulmonary disease, mastocytosis, mast cell leukemia, a disease caused by c-Abl kinase, oncogenic forms thereof, aberrant fusion proteins thereof and polymorphs thereof, a disease caused by c-Kit kinase, oncogenic forms thereof, aberrant fusion proteins thereof and polymorphs thereof, a disease caused by c-Met kinase, oncogenic forms thereof, aberrant fusion proteins thereof and polymorphs thereof, or a disease caused by a Raf kinase, oncogenic forms thereof, aberrant fusion proteins thereof and polymorphs thereof.

  本发明的化合物可用于治疗哺乳动物癌症，特别是人类癌症，包括但不限于恶性黑色素瘤、实体肿瘤、胶质母细胞瘤、卵巢癌、胰腺癌、前列腺癌、肺癌、乳腺癌、肾癌、肝癌、宫颈癌、原发肿瘤部位的转移、骨髓增生性疾病、慢性髓细胞白血病、白血病、乳头状甲状腺癌、非小细胞肺癌、间皮瘤、高嗜酸性综合征、胃肠道间质瘤、结肠癌、眼部疾病，其特征是过度增殖导致失明，包括各种视网膜病变、糖尿病性视网膜病变、类风湿性关节炎、哮喘、慢性阻塞性肺疾病、肥大细胞增多症、肥大细胞白血病、由c-Abl激酶引起的疾病、其致癌形式、异常融合蛋白和多态体，由c-Kit激酶引起的疾病、其致癌形式、异常融合蛋白和多态体，由c-Met激酶引起的疾病、其致癌形式、异常融合蛋白和多态体，或由Raf激酶引起的疾病、其致癌形式、异常融合蛋白和多态体。