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

• ChemBase编号: 673268
• 分子式: C15H18N6
• 平均质量: 282.34362
• 单一同位素质量: 282.15929461
• SMILES: n1n(cc(n1)CN(Cc1nc(c[nH]1)C)C)c1ccccc1
• Canonical SMILES: CN(Cc1[nH]cc(n1)C)Cc1nnn(c1)c1ccccc1
• InChI: InChI=1S/C15H18N6/c1-12-8-16-15(17-12)11-20(2)9-13-10-21(19-18-13)14-6-4-3-5-7-14/h3-8,10H,9,11H2,1-2H3,(H,16,17)
• InChIKey: SIFSEGFPUNBMCJ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.010563
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.8473369
• LogD (pH = 7.4): 1.4906683
• Log P: 1.5115968
• 摩尔折射率: 82.2831 cm^3
• 极化性: 31.749956 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: 4
• 质子供体: 1
• Log P: 1.75
• LOG S: -1.75
• 极化表面积: 62.63 Å^2
• 可自由旋转的化学键: 5