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

• ChemBase编号: 595259
• 分子式: C24H27N5
• 平均质量: 385.50468
• 单一同位素质量: 385.22664589
• SMILES: n1n(cc(c1c1cc(ccc1)C)CNCc1n(ccn1)CC)c1ccc(cc1)C
• Canonical SMILES: CCn1ccnc1CNCc1cn(nc1c1cccc(c1)C)c1ccc(cc1)C
• InChI: InChI=1S/C24H27N5/c1-4-28-13-12-26-23(28)16-25-15-21-17-29(22-10-8-18(2)9-11-22)27-24(21)20-7-5-6-19(3)14-20/h5-14,17,25H,4,15-16H2,1-3H3
• InChIKey: LFPHBMHQXHUIOS-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.2441137
• LogD (pH = 7.4): 4.6871395
• Log P: 4.936985
• 摩尔折射率: 119.054 cm^3
• 极化性: 47.21167 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: 3.89
• LOG S: -6.17
• 极化表面积: 47.67 Å^2
• 可自由旋转的化学键: 6