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

• ChemBase编号: 486997
• 分子式: C25H27N5
• 平均质量: 397.51538
• 单一同位素质量: 397.22664589
• SMILES: c1(c(nn(c1)c1ccc(cc1)C)c1cc(ccc1)C)CN(C(c1ncncc1)C)C
• Canonical SMILES: CN(C(c1ccncn1)C)Cc1cn(nc1c1cccc(c1)C)c1ccc(cc1)C
• InChI: InChI=1S/C25H27N5/c1-18-8-10-23(11-9-18)30-16-22(25(28-30)21-7-5-6-19(2)14-21)15-29(4)20(3)24-12-13-26-17-27-24/h5-14,16-17,20H,15H2,1-4H3
• InChIKey: CNXGQIHDLFNBHR-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 3.9987519
• LogD (pH = 7.4): 5.3650203
• Log P: 5.5115786
• 摩尔折射率: 123.0576 cm^3
• 极化性: 48.697014 Å^3
• 极化表面积: 46.84 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 4.45
• LOG S: -5.31
• 极化表面积: 46.84 Å^2
• 可自由旋转的化学键: 6