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

• ChemBase编号: 477604
• 分子式: C19H25N5
• 平均质量: 323.4353
• 单一同位素质量: 323.21099583
• SMILES: c1(c(n[nH]c1)c1cc(c(cc1)C)C)CN(Cc1cn(nc1)C)CC
• Canonical SMILES: CCN(Cc1c[nH]nc1c1ccc(c(c1)C)C)Cc1cnn(c1)C
• InChI: InChI=1S/C19H25N5/c1-5-24(12-16-9-21-23(4)11-16)13-18-10-20-22-19(18)17-7-6-14(2)15(3)8-17/h6-11H,5,12-13H2,1-4H3,(H,20,22)
• InChIKey: UXHDOMZHUCJEHX-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.508136
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.2419233
• LogD (pH = 7.4): 3.0131557
• Log P: 3.7878861
• 摩尔折射率: 111.3993 cm^3
• 极化性: 38.707558 Å^3
• 极化表面积: 49.74 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: 4
• 质子供体: 1
• Log P: 3.23
• LOG S: -2.98
• 极化表面积: 49.74 Å^2
• 可自由旋转的化学键: 5