2-(5-{[4-(dimethylamino)phenyl]methyl}-3-methyl-1H-1,2,4-triazol-1-yl)ethan-1-ol

• ChemBase编号: 460875
• 分子式: C14H20N4O
• 平均质量: 260.3348
• 单一同位素质量: 260.16371128
• SMILES: n1c(n(nc1C)CCO)Cc1ccc(N(C)C)cc1
• Canonical SMILES: OCCn1nc(nc1Cc1ccc(cc1)N(C)C)C
• InChI: InChI=1S/C14H20N4O/c1-11-15-14(18(16-11)8-9-19)10-12-4-6-13(7-5-12)17(2)3/h4-7,19H,8-10H2,1-3H3
• InChIKey: MHYIIMJRJWCJDG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(5-{[4-(dimethylamino)phenyl]methyl}-3-methyl-1H-1,2,4-triazol-1-yl)ethan-1-ol
• IUPAC传统名: 2-(5-{[4-(dimethylamino)phenyl]methyl}-3-methyl-1,2,4-triazol-1-yl)ethanol
• 别名: 2-{5-[4-(dimethylamino)benzyl]-3-methyl-1H-1,2,4-triazol-1-yl}ethanol

理论计算性质

JChem

• Acid pKa: 15.388084
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.6365149
• LogD (pH = 7.4): 1.7087333
• Log P: 1.7097359
• 摩尔折射率: 88.6434 cm^3
• 极化性: 28.413609 Å^3
• 极化表面积: 54.18 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: 3
• 质子供体: 1
• Log P: 0.9
• LOG S: -1.87
• 极化表面积: 54.18 Å^2
• 可自由旋转的化学键: 5