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

• ChemBase编号: 691177
• 分子式: C16H19N5
• 平均质量: 281.35556
• 单一同位素质量: 281.16404563
• SMILES: c1(c(n(nc1)C)C)CN(Cc1nc2c(nc1)cccc2)C
• Canonical SMILES: CN(Cc1cnn(c1C)C)Cc1cnc2c(n1)cccc2
• InChI: InChI=1S/C16H19N5/c1-12-13(8-18-21(12)3)10-20(2)11-14-9-17-15-6-4-5-7-16(15)19-14/h4-9H,10-11H2,1-3H3
• InChIKey: AYMMDFYUHWOZAZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [(1,5-dimethyl-1H-pyrazol-4-yl)methyl](methyl)(quinoxalin-2-ylmethyl)amine
• IUPAC传统名: [(1,5-dimethylpyrazol-4-yl)methyl](methyl)(quinoxalin-2-ylmethyl)amine
• 别名: 1-(1,5-dimethyl-1H-pyrazol-4-yl)-N-methyl-N-(quinoxalin-2-ylmethyl)methanamine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.62447757
• LogD (pH = 7.4): 1.6212023
• Log P: 1.6738415
• 摩尔折射率: 94.1366 cm^3
• 极化性: 33.05634 Å^3
• 极化表面积: 46.84 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 1.34
• LOG S: -1.39
• 极化表面积: 46.84 Å^2
• 可自由旋转的化学键: 4