2-[5-(2,6-dimethylquinolin-3-yl)-3-methyl-1H-1,2,4-triazol-1-yl]ethan-1-ol

• ChemBase编号: 362007
• 分子式: C16H18N4O
• 平均质量: 282.34032
• 单一同位素质量: 282.14806122
• SMILES: c1(c2c(nc3c(c2)cc(cc3)C)C)nc(nn1CCO)C
• Canonical SMILES: OCCn1nc(nc1c1cc2cc(C)ccc2nc1C)C
• InChI: InChI=1S/C16H18N4O/c1-10-4-5-15-13(8-10)9-14(11(2)17-15)16-18-12(3)19-20(16)6-7-21/h4-5,8-9,21H,6-7H2,1-3H3
• InChIKey: DMGNCXBDUDENFG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[5-(2,6-dimethylquinolin-3-yl)-3-methyl-1H-1,2,4-triazol-1-yl]ethan-1-ol
• IUPAC传统名: 2-[5-(2,6-dimethylquinolin-3-yl)-3-methyl-1,2,4-triazol-1-yl]ethanol
• 别名: 2-[5-(2,6-dimethylquinolin-3-yl)-3-methyl-1H-1,2,4-triazol-1-yl]ethanol

理论计算性质

JChem

• 里宾斯基五规则: true
• Acid pKa: 15.385031
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.3699434
• LogD (pH = 7.4): 2.398922
• Log P: 2.3993046
• 摩尔折射率: 103.7078 cm^3
• 极化性: 32.667423 Å^3
• 极化表面积: 63.83 Å^2
• 可自由旋转的化学键: 3

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.41
• LOG S: -3.32
• 极化表面积: 63.83 Å^2
• 可自由旋转的化学键: 3