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

• ChemBase编号: 566391
• 分子式: C19H25N5
• 平均质量: 323.4353
• 单一同位素质量: 323.21099583
• SMILES: n1(nc(cc1C)C)c1cc(CN(Cc2cn(nc2)C)CC)ccc1
• Canonical SMILES: CCN(Cc1cnn(c1)C)Cc1cccc(c1)n1nc(cc1C)C
• InChI: InChI=1S/C19H25N5/c1-5-23(14-18-11-20-22(4)12-18)13-17-7-6-8-19(10-17)24-16(3)9-15(2)21-24/h6-12H,5,13-14H2,1-4H3
• InChIKey: APYXYKJURTUFEW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {[3-(3,5-dimethyl-1H-pyrazol-1-yl)phenyl]methyl}(ethyl)[(1-methyl-1H-pyrazol-4-yl)methyl]amine
• IUPAC传统名: {[3-(3,5-dimethylpyrazol-1-yl)phenyl]methyl}(ethyl)[(1-methylpyrazol-4-yl)methyl]amine
• 别名: N-[3-(3,5-dimethyl-1H-pyrazol-1-yl)benzyl]-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): 0.032650676
• LogD (pH = 7.4): 1.7968011
• Log P: 2.8405337
• 摩尔折射率: 110.9682 cm^3
• 极化性: 38.00469 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: 3.15
• LOG S: -3.24
• 极化表面积: 38.88 Å^2
• 可自由旋转的化学键: 6