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

• ChemBase编号: 357761
• 分子式: C24H27N5
• 平均质量: 385.50468
• 单一同位素质量: 385.22664589
• SMILES: c1(c(nn(c1)c1ccc(cc1)C)c1cc(ccc1)C)CN(Cc1nc(c[nH]1)C)C
• Canonical SMILES: CN(Cc1cn(nc1c1cccc(c1)C)c1ccc(cc1)C)Cc1[nH]cc(n1)C
• InChI: InChI=1S/C24H27N5/c1-17-8-10-22(11-9-17)29-15-21(14-28(4)16-23-25-13-19(3)26-23)24(27-29)20-7-5-6-18(2)12-20/h5-13,15H,14,16H2,1-4H3,(H,25,26)
• InChIKey: REZDHVOOVHMCMR-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.010586
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.6073742
• LogD (pH = 7.4): 4.7776732
• Log P: 4.870919
• 摩尔折射率: 119.2949 cm^3
• 极化性: 47.217033 Å^3
• 极化表面积: 49.74 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 4.69
• LOG S: -6.07
• 极化表面积: 49.74 Å^2
• 可自由旋转的化学键: 6