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

• ChemBase编号: 372793
• 分子式: C14H14N4O2
• 平均质量: 270.28656
• 单一同位素质量: 270.11167571
• SMILES: c1(c2n(ncn2)CCO)cc(=O)n(c2c1cccc2)C
• Canonical SMILES: OCCn1ncnc1c1cc(=O)n(c2c1cccc2)C
• InChI: InChI=1S/C14H14N4O2/c1-17-12-5-3-2-4-10(12)11(8-13(17)20)14-15-9-16-18(14)6-7-19/h2-5,8-9,19H,6-7H2,1H3
• InChIKey: FAGMPTNJSJSDHO-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.3809
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.3231897
• LogD (pH = 7.4): 0.32319027
• Log P: 0.32319027
• 摩尔折射率: 95.7948 cm^3
• 极化性: 27.746675 Å^3
• 极化表面积: 71.25 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 0.41
• LOG S: -1.52
• 极化表面积: 72.94 Å^2
• 可自由旋转的化学键: 3