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

• ChemBase编号: 721625
• 分子式: C15H18N6
• 平均质量: 282.34362
• 单一同位素质量: 282.15929461
• SMILES: c1(n(cnn1)C)CN(Cc1c(c2ncc[nH]2)cccc1)C
• Canonical SMILES: CN(Cc1nncn1C)Cc1ccccc1c1ncc[nH]1
• InChI: InChI=1S/C15H18N6/c1-20(10-14-19-18-11-21(14)2)9-12-5-3-4-6-13(12)15-16-7-8-17-15/h3-8,11H,9-10H2,1-2H3,(H,16,17)
• InChIKey: PXMKHESBDJCSCQ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.599784
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.0445962
• LogD (pH = 7.4): 0.6504478
• Log P: 0.7633368
• 摩尔折射率: 94.6644 cm^3
• 极化性: 31.74562 Å^3
• 极化表面积: 62.63 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: 5
• 质子供体: 1
• Log P: -0.002
• LOG S: -1.75
• 极化表面积: 62.63 Å^2
• 可自由旋转的化学键: 5