4-ethyl-5-[2-(4-methylphenyl)quinolin-4-yl]-4H-1,2,4-triazole-3-thiol

• ChemBase编号: 244772
• 分子式: C20H18N4S
• 平均质量: 346.44872
• 单一同位素质量: 346.1252176
• SMILES: c1(n(c(nn1)S)CC)c1cc(nc2c1cccc2)c1ccc(cc1)C
• Canonical SMILES: CCn1c(S)nnc1c1cc(nc2c1cccc2)c1ccc(cc1)C
• InChI: InChI=1S/C20H18N4S/c1-3-24-19(22-23-20(24)25)16-12-18(14-10-8-13(2)9-11-14)21-17-7-5-4-6-15(16)17/h4-12H,3H2,1-2H3,(H,23,25)
• InChIKey: DCJXKVOVXLZDTP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-ethyl-5-[2-(4-methylphenyl)quinolin-4-yl]-4H-1,2,4-triazole-3-thiol
• IUPAC传统名: 4-ethyl-5-[2-(4-methylphenyl)quinolin-4-yl]-1,2,4-triazole-3-thiol
• 别名: 4-ethyl-5-[2-(4-methylphenyl)quinolin-4-yl]-4H-1,2,4-triazole-3-thiol

登记号

• MDL号: MFCD03943275
• PubChem SID: 164300682
• PubChem CID: 2474291

理论计算性质

• Acid pKa: 8.212007
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 4.9796004
• LogD (pH = 7.4): 4.9214106
• Log P: 4.9811873
• 摩尔折射率: 115.1857 cm^3
• 极化性: 42.6888 Å^3
• 极化表面积: 43.6 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

分子性质

理化性质

• 疏水性(logP): 4.959

产品相关信息

• 纯度: 95%