4-[1-(2-hydroxybutyl)-3-[2-(methylsulfanyl)ethyl]-1H-1,2,4-triazol-5-yl]-1-methyl-1,2-dihydroquinolin-2-one

• ChemBase编号: 359442
• 分子式: C19H24N4O2S
• 平均质量: 372.48446
• 单一同位素质量: 372.16199703
• SMILES: c1(c2cc(=O)n(c3c2cccc3)C)n(nc(n1)CCSC)CC(O)CC
• Canonical SMILES: CSCCc1nn(c(n1)c1cc(=O)n(c2c1cccc2)C)CC(CC)O
• InChI: InChI=1S/C19H24N4O2S/c1-4-13(24)12-23-19(20-17(21-23)9-10-26-3)15-11-18(25)22(2)16-8-6-5-7-14(15)16/h5-8,11,13,24H,4,9-10,12H2,1-3H3
• InChIKey: GZTFCAXELKYSJB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[1-(2-hydroxybutyl)-3-[2-(methylsulfanyl)ethyl]-1H-1,2,4-triazol-5-yl]-1-methyl-1,2-dihydroquinolin-2-one
• IUPAC传统名: 4-[2-(2-hydroxybutyl)-5-[2-(methylsulfanyl)ethyl]-1,2,4-triazol-3-yl]-1-methylquinolin-2-one
• 别名: 4-{1-(2-hydroxybutyl)-3-[2-(methylthio)ethyl]-1H-1,2,4-triazol-5-yl}-1-methylquinolin-2(1H)-one

理论计算性质

JChem

• Acid pKa: 14.724885
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.9064846
• LogD (pH = 7.4): 2.9064865
• Log P: 2.9064865
• 摩尔折射率: 126.4432 cm^3
• 极化性: 39.91961 Å^3
• 极化表面积: 71.25 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.41
• LOG S: -3.97
• 极化表面积: 72.94 Å^2
• 可自由旋转的化学键: 7