ethyl 4-[6-imino-3-(4-methoxyphenyl)-1,6-dihydropyridazin-1-yl]butanoate

• ChemBase编号: 169535
• 分子式: C17H21N3O3
• 平均质量: 315.36694
• 单一同位素质量: 315.15829155
• SMILES: n1c(ccc(=N)n1CCCC(=O)OCC)c1ccc(cc1)OC
• Canonical SMILES: CCOC(=O)CCCn1nc(ccc1=N)c1ccc(cc1)OC
• InChI: InChI=1S/C17H21N3O3/c1-3-23-17(21)5-4-12-20-16(18)11-10-15(19-20)13-6-8-14(22-2)9-7-13/h6-11,18H,3-5,12H2,1-2H3
• InChIKey: QEMMLRVUEGGDAH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 4-[6-imino-3-(4-methoxyphenyl)-1,6-dihydropyridazin-1-yl]butanoate
• IUPAC传统名: ethyl 4-[6-imino-3-(4-methoxyphenyl)pyridazin-1-yl]butanoate
• 别名: 6-Imino-3-(4-methoxyphenyl)-1(6H)-pyridazinebutanoic Acid Ethyl Ester; Gabazine Ethyl Ester

登记号

• CAS号: 763886-63-1
• PubChem SID: 162263667
• PubChem CID: 46780413

理论计算性质

• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.6117029
• LogD (pH = 7.4): 1.9386177
• Log P: 1.9449081
• 摩尔折射率: 99.592 cm^3
• 极化性: 33.639587 Å^3
• 极化表面积: 74.98 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

分子性质

理化性质

• 溶解度: DMSO; Methanol
• 外观: Dark Yellow Solid

详细说明

Toronto Research Chemicals - G122505

An Intermediate for the synthesis of the drug Gabazine.

参考文献

• Wermuth, C.G., et al.: J. Med. Chem., 30, 239 (1987)