2-(3-cyclopropyl-1H-1,2,4-triazol-5-yl)-5,7-dimethylquinolin-8-ol

• ChemBase编号: 496416
• 分子式: C16H16N4O
• 平均质量: 280.32444
• 单一同位素质量: 280.13241115
• SMILES: n1c([nH]nc1C1CC1)c1nc2c(c(cc(c2O)C)C)cc1
• Canonical SMILES: Cc1cc(C)c2c(c1O)nc(cc2)c1[nH]nc(n1)C1CC1
• InChI: InChI=1S/C16H16N4O/c1-8-7-9(2)14(21)13-11(8)5-6-12(17-13)16-18-15(19-20-16)10-3-4-10/h5-7,10,21H,3-4H2,1-2H3,(H,18,19,20)
• InChIKey: NDTXZBRORVNOND-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(3-cyclopropyl-1H-1,2,4-triazol-5-yl)-5,7-dimethylquinolin-8-ol
• IUPAC传统名: 2-(5-cyclopropyl-2H-1,2,4-triazol-3-yl)-5,7-dimethylquinolin-8-ol
• 别名: 2-(3-cyclopropyl-1H-1,2,4-triazol-5-yl)-5,7-dimethylquinolin-8-ol

理论计算性质

JChem

• Acid pKa: 8.35078
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 4.1769757
• LogD (pH = 7.4): 4.1325946
• Log P: 4.1776013
• 摩尔折射率: 91.6573 cm^3
• 极化性: 32.008797 Å^3
• 极化表面积: 74.69 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 2.67
• LOG S: -2.94
• 极化表面积: 74.69 Å^2
• 可自由旋转的化学键: 2