{[3,5-dimethyl-1-(2-methylphenyl)-1H-pyrazol-4-yl]methyl}(methyl)amine

• ChemBase编号: 263082
• 分子式: C14H19N3
• 平均质量: 229.32076
• 单一同位素质量: 229.15789762
• SMILES: n1(nc(c(c1C)CNC)C)c1c(C)cccc1
• Canonical SMILES: CNCc1c(C)nn(c1C)c1ccccc1C
• InChI: InChI=1S/C14H19N3/c1-10-7-5-6-8-14(10)17-12(3)13(9-15-4)11(2)16-17/h5-8,15H,9H2,1-4H3
• InChIKey: GSGOAIWYGOWBKD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {[3,5-dimethyl-1-(2-methylphenyl)-1H-pyrazol-4-yl]methyl}(methyl)amine
• IUPAC传统名: {[3,5-dimethyl-1-(2-methylphenyl)pyrazol-4-yl]methyl}(methyl)amine
• 别名: {[3,5-dimethyl-1-(2-methylphenyl)-1H-pyrazol-4-yl]methyl}(methyl)amine

登记号

• MDL号: MFCD13195963
• PubChem SID: 164318992
• PubChem CID: 45792235

理论计算性质

• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): -0.6282306
• LogD (pH = 7.4): 0.7477048
• Log P: 2.461766
• 摩尔折射率: 72.4501 cm^3
• 极化性: 27.946852 Å^3
• 极化表面积: 29.85 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

分子性质

理化性质

• 熔点: 41 - 43°C
• 疏水性(logP): 2.501

产品相关信息

• 纯度: 95%