1-{[1-(2-hydroxyethyl)-3-(thiophen-2-ylmethyl)-1H-1,2,4-triazol-5-yl]methyl}-1,4-dihydroquinolin-4-one

• ChemBase编号: 735907
• 分子式: C19H18N4O2S
• 平均质量: 366.43682
• 单一同位素质量: 366.11504684
• SMILES: c1(nc(nn1CCO)Cc1sccc1)Cn1c2c(c(=O)cc1)cccc2
• Canonical SMILES: OCCn1nc(nc1Cn1ccc(=O)c2c1cccc2)Cc1cccs1
• InChI: InChI=1S/C19H18N4O2S/c24-10-9-23-19(20-18(21-23)12-14-4-3-11-26-14)13-22-8-7-17(25)15-5-1-2-6-16(15)22/h1-8,11,24H,9-10,12-13H2
• InChIKey: RSPORTWIFALKEW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{[1-(2-hydroxyethyl)-3-(thiophen-2-ylmethyl)-1H-1,2,4-triazol-5-yl]methyl}-1,4-dihydroquinolin-4-one
• IUPAC传统名: 1-{[2-(2-hydroxyethyl)-5-(thiophen-2-ylmethyl)-1,2,4-triazol-3-yl]methyl}quinolin-4-one
• 别名: 1-{[1-(2-hydroxyethyl)-3-(2-thienylmethyl)-1H-1,2,4-triazol-5-yl]methyl}quinolin-4(1H)-one

理论计算性质

JChem

• Acid pKa: 15.36548
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.8994348
• LogD (pH = 7.4): 2.8997989
• Log P: 2.8998034
• 摩尔折射率: 113.7991 cm^3
• 极化性: 37.681328 Å^3
• 极化表面积: 71.25 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: 0.83
• LOG S: -2.58
• 极化表面积: 72.94 Å^2
• 可自由旋转的化学键: 6