ethyl[(1-methyl-1H-pyrazol-4-yl)methyl]{[1-(3-methylphenyl)-1H-pyrazol-4-yl]methyl}amine

• ChemBase编号: 391859
• 分子式: C18H23N5
• 平均质量: 309.40872
• 单一同位素质量: 309.19534576
• SMILES: n1(ncc(c1)CN(Cc1cn(nc1)C)CC)c1cc(ccc1)C
• Canonical SMILES: CCN(Cc1cnn(c1)C)Cc1cnn(c1)c1cccc(c1)C
• InChI: InChI=1S/C18H23N5/c1-4-22(12-16-9-19-21(3)11-16)13-17-10-20-23(14-17)18-7-5-6-15(2)8-18/h5-11,14H,4,12-13H2,1-3H3
• InChIKey: XFIKAVKJFCCKAZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl[(1-methyl-1H-pyrazol-4-yl)methyl]{[1-(3-methylphenyl)-1H-pyrazol-4-yl]methyl}amine
• IUPAC传统名: ethyl({[1-(3-methylphenyl)pyrazol-4-yl]methyl})[(1-methylpyrazol-4-yl)methyl]amine
• 别名: N-{[1-(3-methylphenyl)-1H-pyrazol-4-yl]methyl}-N-[(1-methyl-1H-pyrazol-4-yl)methyl]ethanamine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.1544493
• LogD (pH = 7.4): 2.7354722
• Log P: 3.0230236
• 摩尔折射率: 106.2682 cm^3
• 极化性: 36.24292 Å^3
• 极化表面积: 38.88 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 2.69
• LOG S: -2.75
• 极化表面积: 38.88 Å^2
• 可自由旋转的化学键: 6