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

• ChemBase编号: 86823
• 分子式: C17H15ClN4OS
• 平均质量: 358.8452
• 单一同位素质量: 358.0655098
• SMILES: n1(c(nnc1SCC(=O)c1ccc(cc1)C)c1ccc(nc1)Cl)C
• Canonical SMILES: Cc1ccc(cc1)C(=O)CSc1nnc(n1C)c1ccc(nc1)Cl
• InChI: InChI=1S/C17H15ClN4OS/c1-11-3-5-12(6-4-11)14(23)10-24-17-21-20-16(22(17)2)13-7-8-15(18)19-9-13/h3-9H,10H2,1-2H3
• InChIKey: INAISRHCNBIIAZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{[5-(6-chloropyridin-3-yl)-4-methyl-4H-1,2,4-triazol-3-yl]sulfanyl}-1-(4-methylphenyl)ethan-1-one
• IUPAC传统名: 2-{[5-(6-chloropyridin-3-yl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl}-1-(4-methylphenyl)ethanone
• 别名: 2-{[5-(6-chloro-3-pyridyl)-4-methyl-4H-1,2,4-triazol-3-yl]thio}-1-(4-methylphenyl)ethan-1-one

登记号

• MDL号: MFCD00278598
• PubChem SID: 162073939
• PubChem CID: 2800389

理论计算性质

• Acid pKa: 14.748966
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 3.4960618
• LogD (pH = 7.4): 3.4960964
• Log P: 3.4960968
• 摩尔折射率: 110.2592 cm^3
• 极化性: 37.49911 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