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

• ChemBase编号: 624659
• 分子式: C19H18N4O2S
• 平均质量: 366.43682
• 单一同位素质量: 366.11504684
• SMILES: c1(n2c(nc(n2)Cc2sccc2)CCO)cc(=O)n(c2c1cccc2)C
• Canonical SMILES: OCCc1nc(nn1c1cc(=O)n(c2c1cccc2)C)Cc1cccs1
• InChI: InChI=1S/C19H18N4O2S/c1-22-15-7-3-2-6-14(15)16(12-19(22)25)23-18(8-9-24)20-17(21-23)11-13-5-4-10-26-13/h2-7,10,12,24H,8-9,11H2,1H3
• InChIKey: VXIXOLFSWIKXRK-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.619761
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.0658128
• LogD (pH = 7.4): 2.0658147
• Log P: 2.0658147
• 摩尔折射率: 113.2401 cm^3
• 极化性: 37.754166 Å^3
• 极化表面积: 71.25 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.12
• LOG S: -3.68
• 极化表面积: 72.94 Å^2
• 可自由旋转的化学键: 5