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

• ChemBase编号: 86737
• 分子式: C16H12Cl2N4OS
• 平均质量: 379.26368
• 单一同位素质量: 378.01088738
• SMILES: n1(c(nnc1SCC(=O)c1ccccc1)c1cc(nc(c1)Cl)Cl)C
• Canonical SMILES: Clc1nc(Cl)cc(c1)c1nnc(n1C)SCC(=O)c1ccccc1
• InChI: InChI=1S/C16H12Cl2N4OS/c1-22-15(11-7-13(17)19-14(18)8-11)20-21-16(22)24-9-12(23)10-5-3-2-4-6-10/h2-8H,9H2,1H3
• InChIKey: XEBFYBVTEFRKHU-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• MDL号: MFCD00833058
• PubChem SID: 162073853
• PubChem CID: 2800083

理论计算性质

• Acid pKa: 14.60916
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 3.8068583
• LogD (pH = 7.4): 3.806897
• Log P: 3.8068974
• 摩尔折射率: 111.0841 cm^3
• 极化性: 37.69942 Å^3
• 极化表面积: 60.67 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true