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

• ChemBase编号: 330973
• 分子式: C23H25N5
• 平均质量: 371.4781
• 单一同位素质量: 371.21099583
• SMILES: n1(c(c(cn1)C(NCc1cn(nc1)c1ccc(cc1)C)C)C)c1ccccc1
• Canonical SMILES: Cc1ccc(cc1)n1ncc(c1)CNC(c1cnn(c1C)c1ccccc1)C
• InChI: InChI=1S/C23H25N5/c1-17-9-11-21(12-10-17)27-16-20(14-25-27)13-24-18(2)23-15-26-28(19(23)3)22-7-5-4-6-8-22/h4-12,14-16,18,24H,13H2,1-3H3
• InChIKey: LIUPYQIAWNWNKU-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.0603876
• LogD (pH = 7.4): 3.7947748
• Log P: 4.5572624
• 摩尔折射率: 115.2517 cm^3
• 极化性: 44.728363 Å^3
• 极化表面积: 47.67 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: 5
• 质子供体: 1
• Log P: 3.8
• LOG S: -6.43
• 极化表面积: 47.67 Å^2
• 可自由旋转的化学键: 6