[2-(1H-imidazol-4-yl)ethyl]({[3-(3-methylphenyl)-1-(4-methylphenyl)-1H-pyrazol-4-yl]methyl})amine

• ChemBase编号: 751399
• 分子式: C23H25N5
• 平均质量: 371.4781
• 单一同位素质量: 371.21099583
• SMILES: n1n(cc(c1c1cc(ccc1)C)CNCCc1nc[nH]c1)c1ccc(cc1)C
• Canonical SMILES: Cc1cccc(c1)c1nn(cc1CNCCc1c[nH]cn1)c1ccc(cc1)C
• InChI: InChI=1S/C23H25N5/c1-17-6-8-22(9-7-17)28-15-20(13-24-11-10-21-14-25-16-26-21)23(27-28)19-5-3-4-18(2)12-19/h3-9,12,14-16,24H,10-11,13H2,1-2H3,(H,25,26)
• InChIKey: CNVCVBZKFSBZAU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [2-(1H-imidazol-4-yl)ethyl]({[3-(3-methylphenyl)-1-(4-methylphenyl)-1H-pyrazol-4-yl]methyl})amine
• IUPAC传统名: [2-(1H-imidazol-4-yl)ethyl]({[3-(3-methylphenyl)-1-(4-methylphenyl)pyrazol-4-yl]methyl})amine
• 别名: 2-(1H-imidazol-4-yl)-N-{[3-(3-methylphenyl)-1-(4-methylphenyl)-1H-pyrazol-4-yl]methyl}ethanamine

理论计算性质

JChem

• Acid pKa: 14.453796
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 0.8445512
• LogD (pH = 7.4): 2.5410483
• Log P: 4.6018195
• 摩尔折射率: 114.2589 cm^3
• 极化性: 45.371387 Å^3
• 极化表面积: 58.53 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: 4
• 质子供体: 2
• Log P: 4.06
• LOG S: -5.7
• 极化表面积: 58.53 Å^2
• 可自由旋转的化学键: 7