ethyl 1-(4-amino-1,2,5-oxadiazol-3-yl)-5-[(quinolin-8-ylsulfanyl)methyl]-1H-1,2,3-triazole-4-carboxylate

• ChemBase编号: 76693
• 分子式: C17H15N7O3S
• 平均质量: 397.4111
• 单一同位素质量: 397.09570838
• SMILES: n1c(n2c(c(nn2)C(=O)OCC)CSc2cccc3cccnc23)c(no1)N
• Canonical SMILES: CCOC(=O)c1nnn(c1CSc1cccc2c1nccc2)c1nonc1N
• InChI: InChI=1S/C17H15N7O3S/c1-2-26-17(25)14-11(24(23-20-14)16-15(18)21-27-22-16)9-28-12-7-3-5-10-6-4-8-19-13(10)12/h3-8H,2,9H2,1H3,(H2,18,21)
• InChIKey: IGQWSGNPLIPFMD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 1-(4-amino-1,2,5-oxadiazol-3-yl)-5-[(quinolin-8-ylsulfanyl)methyl]-1H-1,2,3-triazole-4-carboxylate
• IUPAC传统名: ethyl 1-(4-amino-1,2,5-oxadiazol-3-yl)-5-[(quinolin-8-ylsulfanyl)methyl]-1,2,3-triazole-4-carboxylate
• 别名: Ethyl 1-(4-amino-1,2,5-oxadiazol-3-yl)-5-[(quinolin-8-ylthio)methyl]-1H-1,2,3-triazole-4-carboxylate

登记号

• MDL号: MFCD01306266
• PubChem SID: 162041597
• PubChem CID: 2061002

理论计算性质

• Acid pKa: 12.604866
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): 2.3386636
• LogD (pH = 7.4): 2.343751
• Log P: 2.3438187
• 摩尔折射率: 106.2501 cm^3
• 极化性: 39.54382 Å^3
• 极化表面积: 134.84 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

分子性质

安全信息

• 保存注意事项: Irritant