4-phenyl-5-(2-phenylquinolin-4-yl)-4H-1,2,4-triazole-3-thiol

• ChemBase编号: 233314
• 分子式: C23H16N4S
• 平均质量: 380.46494
• 单一同位素质量: 380.10956753
• SMILES: c1(n(c(nn1)S)c1ccccc1)c1cc(nc2c1cccc2)c1ccccc1
• Canonical SMILES: Sc1nnc(n1c1ccccc1)c1cc(nc2c1cccc2)c1ccccc1
• InChI: InChI=1S/C23H16N4S/c28-23-26-25-22(27(23)17-11-5-2-6-12-17)19-15-21(16-9-3-1-4-10-16)24-20-14-8-7-13-18(19)20/h1-15H,(H,26,28)
• InChIKey: KBPNGURCBJPKSO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-phenyl-5-(2-phenylquinolin-4-yl)-4H-1,2,4-triazole-3-thiol
• IUPAC传统名: 4-phenyl-5-(2-phenylquinolin-4-yl)-1,2,4-triazole-3-thiol
• 别名: 4-phenyl-5-(2-phenylquinolin-4-yl)-4H-1,2,4-triazole-3-thiol

登记号

• CAS号: 70059-80-2
• MDL号: MFCD04639763
• PubChem SID: 164289224
• PubChem CID: 2423908

理论计算性质

• Acid pKa: 8.202887
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 5.304427
• LogD (pH = 7.4): 5.2442102
• Log P: 5.3058
• 摩尔折射率: 135.4928 cm^3
• 极化性: 47.693596 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: false

分子性质

理化性质

• 疏水性(logP): 5.812

产品相关信息

• 纯度: 95%