6-methoxy-N-{[1-(prop-2-en-1-yl)pyrrolidin-2-yl]methyl}-2H-1,2,3-benzotriazole-5-carboxamide

• ChemBase编号: 1233
• 分子式: C16H21N5O2
• 平均质量: 315.37024
• 单一同位素质量: 315.16952494
• SMILES: O=C(NCC1N(CCC1)CC=C)c1c(OC)cc2n[nH]nc2c1
• Canonical SMILES: C=CCN1CCCC1CNC(=O)c1cc2n[nH]nc2cc1OC
• InChI: InChI=1S/C16H21N5O2/c1-3-6-21-7-4-5-11(21)10-17-16(22)12-8-13-14(19-20-18-13)9-15(12)23-2/h3,8-9,11H,1,4-7,10H2,2H3,(H,17,22)(H,18,19,20)
• InChIKey: KSEYRUGYKHXGFW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-methoxy-N-{[1-(prop-2-en-1-yl)pyrrolidin-2-yl]methyl}-2H-1,2,3-benzotriazole-5-carboxamide
• IUPAC传统名: alizapride
• 商标名: Limican; Liticum
• 别名: Alizaprida [inn-spanish]; Alizapridum [inn-latin]; Alizapride

登记号

• CAS号: 59338-93-1
• PubChem SID: 46505555; 160964693
• PubChem CID: 43008

理论计算性质

JChem

• Acid pKa: 8.859522
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.89060277
• LogD (pH = 7.4): 0.82662797
• Log P: 1.1190994
• 摩尔折射率: 89.2115 cm^3
• 极化性: 34.404984 Å^3
• 极化表面积: 83.14 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

ALOGPS 2.1

• Log P: 1.81
• LOG S: -2.8
• 溶解度: 4.95e-01 g/l

分子性质

理化性质

• 疏水性(logP): 1.79 [MANNHOLD,R ET AL. (1990)]

详细说明

DrugBank - DB01425

• Drug Groups: approved
• Description: Alizapride is a dopamine antagonist with prokinetic and antiemetic effects used in the treatment of nausea and vomiting, including postoperative nausea and vomiting.
• Indication: Alizapride is used in the treatment of nausea and vomiting, including postoperative nausea and vomiting.
• Pharmacology: Alizapride is a dopamine antagonist.
• Half Life: 3 hours
• Elimination: renal
• References: Bleiberg H, Gerard B, Dalesio O, Crespeigne N, Rozencweig M: Activity of a new antiemetic agent: alizapride. A randomized double-blind crossover controlled trial. Cancer Chemother Pharmacol. 1988;22(4):316-20. [Pubmed]
• External Links: Wikipedia

参考文献

• Bleiberg H, Gerard B, Dalesio O, Crespeigne N, Rozencweig M: Activity of a new antiemetic agent: alizapride. A randomized double-blind crossover controlled trial. Cancer Chemother Pharmacol. 1988;22(4):316-20. Pubmed