1-{[5-(2,6-dichloropyridin-4-yl)-4-methyl-4H-1,2,4-triazol-3-yl]sulfanyl}propan-2-one

• ChemBase编号: 86739
• 分子式: C11H10Cl2N4OS
• 平均质量: 317.1943
• 单一同位素质量: 315.99523732
• SMILES: n1(c(nnc1SCC(=O)C)c1cc(nc(c1)Cl)Cl)C
• Canonical SMILES: CC(=O)CSc1nnc(n1C)c1cc(Cl)nc(c1)Cl
• InChI: InChI=1S/C11H10Cl2N4OS/c1-6(18)5-19-11-16-15-10(17(11)2)7-3-8(12)14-9(13)4-7/h3-4H,5H2,1-2H3
• InChIKey: BUOZVYNEOJFBED-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{[5-(2,6-dichloropyridin-4-yl)-4-methyl-4H-1,2,4-triazol-3-yl]sulfanyl}propan-2-one
• IUPAC传统名: 1-{[5-(2,6-dichloropyridin-4-yl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl}propan-2-one
• 别名: 1-{[5-(2,6-dichloro-4-pyridyl)-4-methyl-4H-1,2,4-triazol-3-yl]thio}acetone

登记号

• MDL号: MFCD00833060
• PubChem SID: 162073855
• PubChem CID: 2800088

理论计算性质

• Acid pKa: 18.085289
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.3822446
• LogD (pH = 7.4): 2.3822832
• Log P: 2.382284
• 摩尔折射率: 90.8181 cm^3
• 极化性: 30.024166 Å^3
• 极化表面积: 60.67 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true