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

• ChemBase编号: 645302
• 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)CNC(c1cn(nc1)C)C)c1ccc(cc1)C
• Canonical SMILES: Cc1cccc(c1)c1nn(cc1CNC(c1cnn(c1)C)C)c1ccc(cc1)C
• InChI: InChI=1S/C24H27N5/c1-17-8-10-23(11-9-17)29-16-22(13-25-19(3)21-14-26-28(4)15-21)24(27-29)20-7-5-6-18(2)12-20/h5-12,14-16,19,25H,13H2,1-4H3
• InChIKey: YRXWMSOASXJRRO-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 里宾斯基五规则: false
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.461414
• LogD (pH = 7.4): 4.143244
• Log P: 5.2462397
• 摩尔折射率: 130.4491 cm^3
• 极化性: 47.203533 Å^3
• 极化表面积: 47.67 Å^2
• 可自由旋转的化学键: 6

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 3.94
• LOG S: -6.52
• 极化表面积: 47.67 Å^2
• 可自由旋转的化学键: 6