2-[5-(7-fluoro-2-methylquinolin-4-yl)-3-[2-(methylsulfanyl)ethyl]-1H-1,2,4-triazol-1-yl]ethan-1-ol

• ChemBase编号: 368512
• 分子式: C17H19FN4OS
• 平均质量: 346.4223632
• 单一同位素质量: 346.12636047
• SMILES: c1(nc(nn1CCO)CCSC)c1c2c(nc(c1)C)cc(cc2)F
• Canonical SMILES: OCCn1nc(nc1c1cc(C)nc2c1ccc(c2)F)CCSC
• InChI: InChI=1S/C17H19FN4OS/c1-11-9-14(13-4-3-12(18)10-15(13)19-11)17-20-16(5-8-24-2)21-22(17)6-7-23/h3-4,9-10,23H,5-8H2,1-2H3
• InChIKey: HMQIKNIJZBWSNJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[5-(7-fluoro-2-methylquinolin-4-yl)-3-[2-(methylsulfanyl)ethyl]-1H-1,2,4-triazol-1-yl]ethan-1-ol
• IUPAC传统名: 2-[5-(7-fluoro-2-methylquinolin-4-yl)-3-[2-(methylsulfanyl)ethyl]-1,2,4-triazol-1-yl]ethanol
• 别名: 2-{5-(7-fluoro-2-methylquinolin-4-yl)-3-[2-(methylthio)ethyl]-1H-1,2,4-triazol-1-yl}ethanol

理论计算性质

JChem

• Acid pKa: 15.384717
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.0145223
• LogD (pH = 7.4): 3.018383
• Log P: 3.0184324
• 摩尔折射率: 115.9642 cm^3
• 极化性: 37.278473 Å^3
• 极化表面积: 63.83 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.8
• LOG S: -4.12
• 极化表面积: 63.83 Å^2
• 可自由旋转的化学键: 6