{[1-(2,5-dimethylphenyl)-3-phenyl-1H-pyrazol-4-yl]methyl}[2-(1H-pyrazol-1-yl)ethyl]amine

• ChemBase编号: 529136
• 分子式: C23H25N5
• 平均质量: 371.4781
• 单一同位素质量: 371.21099583
• SMILES: n1(nc(c(c1)CNCCn1nccc1)c1ccccc1)c1c(ccc(c1)C)C
• Canonical SMILES: Cc1ccc(c(c1)n1cc(c(n1)c1ccccc1)CNCCn1cccn1)C
• InChI: InChI=1S/C23H25N5/c1-18-9-10-19(2)22(15-18)28-17-21(16-24-12-14-27-13-6-11-25-27)23(26-28)20-7-4-3-5-8-20/h3-11,13,15,17,24H,12,14,16H2,1-2H3
• InChIKey: AFWJLNSKFQNDPG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {[1-(2,5-dimethylphenyl)-3-phenyl-1H-pyrazol-4-yl]methyl}[2-(1H-pyrazol-1-yl)ethyl]amine
• IUPAC传统名: {[1-(2,5-dimethylphenyl)-3-phenylpyrazol-4-yl]methyl}[2-(pyrazol-1-yl)ethyl]amine
• 别名: N-{[1-(2,5-dimethylphenyl)-3-phenyl-1H-pyrazol-4-yl]methyl}-2-(1H-pyrazol-1-yl)ethanamine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.8982867
• LogD (pH = 7.4): 3.41151
• Log P: 4.9069123
• 摩尔折射率: 125.5067 cm^3
• 极化性: 45.36222 Å^3
• 极化表面积: 47.67 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: 5
• 质子供体: 1
• Log P: 4.7
• LOG S: -5.86
• 极化表面积: 47.67 Å^2
• 可自由旋转的化学键: 7