N-(4-tert-butylphenyl)-2-{[5-(6-chloropyridin-3-yl)-4-methyl-4H-1,2,4-triazol-3-yl]sulfanyl}acetamide

• ChemBase编号: 86826
• 分子式: C20H22ClN5OS
• 平均质量: 415.93958
• 单一同位素质量: 415.12335903
• SMILES: n1(c(nnc1SCC(=O)Nc1ccc(cc1)C(C)(C)C)c1ccc(nc1)Cl)C
• Canonical SMILES: O=C(Nc1ccc(cc1)C(C)(C)C)CSc1nnc(n1C)c1ccc(nc1)Cl
• InChI: InChI=1S/C20H22ClN5OS/c1-20(2,3)14-6-8-15(9-7-14)23-17(27)12-28-19-25-24-18(26(19)4)13-5-10-16(21)22-11-13/h5-11H,12H2,1-4H3,(H,23,27)
• InChIKey: QEINSJYNUDXFFS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(4-tert-butylphenyl)-2-{[5-(6-chloropyridin-3-yl)-4-methyl-4H-1,2,4-triazol-3-yl]sulfanyl}acetamide
• IUPAC传统名: N-(4-tert-butylphenyl)-2-{[5-(6-chloropyridin-3-yl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl}acetamide
• 别名: N-(4-tert-Butylphenyl)-2-{[5-(6-chloropyridin-3-yl)-4-methyl-4H-1,2,4-triazol-3-yl]thio}acetamide

登记号

• MDL号: MFCD00278600
• PubChem SID: 162073942
• PubChem CID: 2800396

理论计算性质

• Acid pKa: 13.851081
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 4.20776
• LogD (pH = 7.4): 4.207794
• Log P: 4.2077947
• 摩尔折射率: 128.3441 cm^3
• 极化性: 44.16584 Å^3
• 极化表面积: 72.7 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

分子性质

安全信息

• 保存注意事项: Irritant