[(1,2-dimethyl-1H-imidazol-5-yl)methyl](methyl)[(1-phenyl-1H-pyrazol-4-yl)methyl]amine

• ChemBase编号: 832279
• 分子式: C17H21N5
• 平均质量: 295.38214
• 单一同位素质量: 295.1796957
• SMILES: c1(n(c(nc1)C)C)CN(Cc1cn(nc1)c1ccccc1)C
• Canonical SMILES: CN(Cc1cnc(n1C)C)Cc1cnn(c1)c1ccccc1
• InChI: InChI=1S/C17H21N5/c1-14-18-10-17(21(14)3)13-20(2)11-15-9-19-22(12-15)16-7-5-4-6-8-16/h4-10,12H,11,13H2,1-3H3
• InChIKey: NFEUJQKQASAUEX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [(1,2-dimethyl-1H-imidazol-5-yl)methyl](methyl)[(1-phenyl-1H-pyrazol-4-yl)methyl]amine
• IUPAC传统名: [(2,3-dimethylimidazol-4-yl)methyl](methyl)[(1-phenylpyrazol-4-yl)methyl]amine
• 别名: 1-(1,2-dimethyl-1H-imidazol-5-yl)-N-methyl-N-[(1-phenyl-1H-pyrazol-4-yl)methyl]methanamine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -0.04629366
• LogD (pH = 7.4): 1.6455474
• Log P: 1.8732061
• 摩尔折射率: 89.7447 cm^3
• 极化性: 34.40425 Å^3
• 极化表面积: 38.88 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: 0
• Log P: 1.4
• LOG S: -1.54
• 极化表面积: 38.88 Å^2
• 可自由旋转的化学键: 5