{3-[(1-benzyl-1H-indazol-3-yl)oxy]propyl}bis(2H3)methylamine hydrochloride

• ChemBase编号: 161324
• 分子式: C19H24ClN3O
• 平均质量: 345.86636
• 单一同位素质量: 345.16079008
• SMILES: c1ccc2c(c1)n(nc2OCCCN(C)C)Cc1ccccc1.Cl
• Canonical SMILES: CN(CCCOc1nn(c2c1cccc2)Cc1ccccc1)C.Cl
• InChI: InChI=1S/C19H23N3O.ClH/c1-21(2)13-8-14-23-19-17-11-6-7-12-18(17)22(20-19)15-16-9-4-3-5-10-16;/h3-7,9-12H,8,13-15H2,1-2H3;1H
• InChIKey: HNNIWKQLJSNAEQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {3-[(1-benzyl-1H-indazol-3-yl)oxy]propyl}bis(^2H₃)methylamine hydrochloride
• IUPAC传统名: {3-[(1-benzylindazol-3-yl)oxy]propyl}bis(^2H₃)methylamine hydrochloride
• 别名: N,N-(Dimethyl-d6)-3-[[1-(phenylmethyl)-1H-indazol-3-yl]oxy]-1-propanamine Hydrochloride; 1-Benzyl-3-[3-(dimethylamino-d6)propoxy]-1H-indazole Hydrochloride; Afloben-d6; Alcidol-d6; Andolex-d6; Benalgin-d6; Benciflam-d6; Bendaminol-d6; Benzyrin-d6; Difflam-d6; Dorinamin-d6; Enzamin-d6; Imotryl-d6; Riripen-d6; Salyzoron-d6; Saniflor-d6; Tamas-d6; Tantum-d6; Verax-d6; Benzydamine-d6 Hydrochloride

登记号

• PubChem SID: 162255459
• PubChem CID: 71313729

理论计算性质

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.3502634
• LogD (pH = 7.4): 1.8069162
• Log P: 3.6598475
• 摩尔折射率: 105.5629 cm^3
• 极化性: 37.47632 Å^3
• 极化表面积: 30.29 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

分子性质

理化性质

• 溶解度: Chloroform; Methanol
• 外观: Off-White Solid
• 熔点: 152-156°C

安全信息

• 保存条件: -20°C Freezer

详细说明

Toronto Research Chemicals - B209952

Labelled Benzydamine (B209950). A nonsteroidal anti-inflammatory drug with local anaesthetic, analgesic and antipyretic properties.

参考文献

• Passali, D., et al.: Clin. Ther., 23, 1508 (2001)
• Erbagci, Z., et al.: J. Dermatol., 31, 376 (2001)
• Sarveiya, V., et al.: Eur. J. Pharm. Sci., 26, 39 (2001)