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

• ChemBase编号: 690572
• 分子式: C26H31N5
• 平均质量: 413.55784
• 单一同位素质量: 413.25794602
• SMILES: n1n(cc(c1c1cc(ccc1)C)CNCc1c(n(nc1C)CC)C)c1ccc(cc1)C
• Canonical SMILES: CCn1nc(c(c1C)CNCc1cn(nc1c1cccc(c1)C)c1ccc(cc1)C)C
• InChI: InChI=1S/C26H31N5/c1-6-30-21(5)25(20(4)28-30)16-27-15-23-17-31(24-12-10-18(2)11-13-24)29-26(23)22-9-7-8-19(3)14-22/h7-14,17,27H,6,15-16H2,1-5H3
• InChIKey: LWTFARVDRMWFTN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [(1-ethyl-3,5-dimethyl-1H-pyrazol-4-yl)methyl]({[3-(3-methylphenyl)-1-(4-methylphenyl)-1H-pyrazol-4-yl]methyl})amine
• IUPAC传统名: [(1-ethyl-3,5-dimethylpyrazol-4-yl)methyl]({[3-(3-methylphenyl)-1-(4-methylphenyl)pyrazol-4-yl]methyl})amine
• 别名: 1-(1-ethyl-3,5-dimethyl-1H-pyrazol-4-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): 2.712942
• LogD (pH = 7.4): 4.387036
• Log P: 5.517404
• 摩尔折射率: 140.5201 cm^3
• 极化性: 50.73029 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: false

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 4.6
• LOG S: -7.37
• 极化表面积: 47.67 Å^2
• 可自由旋转的化学键: 6