[1-(4-methyl-4H-1,2,4-triazol-3-yl)ethyl]({2-[(2-methylprop-2-en-1-yl)oxy]phenyl}methyl)amine

• ChemBase编号: 729651
• 分子式: C16H22N4O
• 平均质量: 286.37208
• 单一同位素质量: 286.17936134
• SMILES: c1(n(cnn1)C)C(NCc1c(OCC(=C)C)cccc1)C
• Canonical SMILES: CC(=C)COc1ccccc1CNC(c1nncn1C)C
• InChI: InChI=1S/C16H22N4O/c1-12(2)10-21-15-8-6-5-7-14(15)9-17-13(3)16-19-18-11-20(16)4/h5-8,11,13,17H,1,9-10H2,2-4H3
• InChIKey: AEUFWOVVHUTJRG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [1-(4-methyl-4H-1,2,4-triazol-3-yl)ethyl]({2-[(2-methylprop-2-en-1-yl)oxy]phenyl}methyl)amine
• IUPAC传统名: [1-(4-methyl-1,2,4-triazol-3-yl)ethyl]({2-[(2-methylprop-2-en-1-yl)oxy]phenyl}methyl)amine
• 别名: N-{2-[(2-methylprop-2-en-1-yl)oxy]benzyl}-1-(4-methyl-4H-1,2,4-triazol-3-yl)ethanamine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.6613199
• LogD (pH = 7.4): 1.784968
• Log P: 1.8596927
• 摩尔折射率: 85.7151 cm^3
• 极化性: 32.4666 Å^3
• 极化表面积: 51.97 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 0.7
• LOG S: -0.88
• 极化表面积: 51.97 Å^2
• 可自由旋转的化学键: 7