{[3-(2-fluorophenyl)-1-methyl-1H-pyrazol-4-yl]methyl}(methyl)[(1-methyl-1H-pyrazol-4-yl)methyl]amine

• ChemBase编号: 369694
• 分子式: C17H20FN5
• 平均质量: 313.3726032
• 单一同位素质量: 313.17027389
• SMILES: c1(c(nn(c1)C)c1c(F)cccc1)CN(Cc1cn(nc1)C)C
• Canonical SMILES: CN(Cc1cn(nc1c1ccccc1F)C)Cc1cnn(c1)C
• InChI: InChI=1S/C17H20FN5/c1-21(9-13-8-19-22(2)10-13)11-14-12-23(3)20-17(14)15-6-4-5-7-16(15)18/h4-8,10,12H,9,11H2,1-3H3
• InChIKey: DKHZOEGOEFMIKE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {[3-(2-fluorophenyl)-1-methyl-1H-pyrazol-4-yl]methyl}(methyl)[(1-methyl-1H-pyrazol-4-yl)methyl]amine
• IUPAC传统名: {[3-(2-fluorophenyl)-1-methylpyrazol-4-yl]methyl}(methyl)[(1-methylpyrazol-4-yl)methyl]amine
• 别名: 1-[3-(2-fluorophenyl)-1-methyl-1H-pyrazol-4-yl]-N-methyl-N-[(1-methyl-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): 0.3900599
• LogD (pH = 7.4): 2.121704
• Log P: 2.6706135
• 摩尔折射率: 112.0007 cm^3
• 极化性: 34.707928 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: 5
• 质子供体: 0
• Log P: 1.96
• LOG S: -2.84
• 极化表面积: 38.88 Å^2
• 可自由旋转的化学键: 5