(2-{[(1,3-dimethyl-1H-pyrazol-5-yl)methyl][(2-methylphenyl)methyl]amino}ethyl)dimethylamine

• ChemBase编号: 738770
• 分子式: C18H28N4
• 平均质量: 300.44172
• 单一同位素质量: 300.23139692
• SMILES: c1(n(nc(c1)C)C)CN(Cc1c(C)cccc1)CCN(C)C
• Canonical SMILES: CN(CCN(Cc1cc(nn1C)C)Cc1ccccc1C)C
• InChI: InChI=1S/C18H28N4/c1-15-8-6-7-9-17(15)13-22(11-10-20(3)4)14-18-12-16(2)19-21(18)5/h6-9,12H,10-11,13-14H2,1-5H3
• InChIKey: JQAIZPAUROBVHQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: (2-{[(1,3-dimethyl-1H-pyrazol-5-yl)methyl][(2-methylphenyl)methyl]amino}ethyl)dimethylamine
• IUPAC传统名: (2-{[(2,5-dimethylpyrazol-3-yl)methyl][(2-methylphenyl)methyl]amino}ethyl)dimethylamine
• 别名: N-[(1,3-dimethyl-1H-pyrazol-5-yl)methyl]-N',N'-dimethyl-N-(2-methylbenzyl)ethane-1,2-diamine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -0.6326491
• LogD (pH = 7.4): 0.92108935
• Log P: 2.650413
• 摩尔折射率: 105.646 cm^3
• 极化性: 36.149258 Å^3
• 极化表面积: 24.3 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 2.98
• LOG S: -2.93
• 极化表面积: 24.3 Å^2
• 可自由旋转的化学键: 7