ethyl[(1-methyl-1H-imidazol-2-yl)methyl]{[3-(1H-1,2,4-triazol-5-yl)phenyl]methyl}amine

• ChemBase编号: 704001
• 分子式: C16H20N6
• 平均质量: 296.3702
• 单一同位素质量: 296.17494467
• SMILES: c1(n(ccn1)C)CN(Cc1cc(c2ncn[nH]2)ccc1)CC
• Canonical SMILES: CCN(Cc1nccn1C)Cc1cccc(c1)c1[nH]ncn1
• InChI: InChI=1S/C16H20N6/c1-3-22(11-15-17-7-8-21(15)2)10-13-5-4-6-14(9-13)16-18-12-19-20-16/h4-9,12H,3,10-11H2,1-2H3,(H,18,19,20)
• InChIKey: IHGDIWCESPTSAR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl[(1-methyl-1H-imidazol-2-yl)methyl]{[3-(1H-1,2,4-triazol-5-yl)phenyl]methyl}amine
• IUPAC传统名: ethyl[(1-methylimidazol-2-yl)methyl]{[3-(2H-1,2,4-triazol-3-yl)phenyl]methyl}amine
• 别名: N-[(1-methyl-1H-imidazol-2-yl)methyl]-N-[3-(1H-1,2,4-triazol-5-yl)benzyl]ethanamine

理论计算性质

JChem

• Acid pKa: 8.317282
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.28362194
• LogD (pH = 7.4): 1.5775186
• Log P: 1.5862592
• 摩尔折射率: 99.1035 cm^3
• 极化性: 33.581528 Å^3
• 极化表面积: 62.63 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 1.79
• LOG S: -2.59
• 极化表面积: 62.63 Å^2
• 可自由旋转的化学键: 5