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

• ChemBase编号: 86724
• 分子式: C16H13Cl2N5OS
• 平均质量: 394.27832
• 单一同位素质量: 393.02178642
• SMILES: n1(c(nnc1SCC(=O)Nc1ccccc1)c1cc(nc(c1)Cl)Cl)C
• Canonical SMILES: O=C(Nc1ccccc1)CSc1nnc(n1C)c1cc(Cl)nc(c1)Cl
• InChI: InChI=1S/C16H13Cl2N5OS/c1-23-15(10-7-12(17)20-13(18)8-10)21-22-16(23)25-9-14(24)19-11-5-3-2-4-6-11/h2-8H,9H2,1H3,(H,19,24)
• InChIKey: KRXGQXVBBFAHEL-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}-N-phenylacetamide
• IUPAC传统名: 2-{[5-(2,6-dichloropyridin-4-yl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl}-N-phenylacetamide
• 别名: N1-phenyl-2-{[5-(2,6-dichloro-4-pyridyl)-4-methyl-4H-1,2,4-triazol-3-yl]thio}acetamide

登记号

• MDL号: MFCD00833035
• PubChem SID: 162073840
• PubChem CID: 2800044

理论计算性质

• Acid pKa: 13.643289
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.4869218
• LogD (pH = 7.4): 3.4869595
• Log P: 3.4869602
• 摩尔折射率: 115.5443 cm^3
• 极化性: 38.860214 Å^3
• 极化表面积: 72.7 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true