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

• ChemBase编号: 825668
• 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(Cc1n(ccn1)C)C
• Canonical SMILES: CN(Cc1nccn1C)Cc1cn(nc1c1cccc(c1)C)c1ccc(cc1)C
• InChI: InChI=1S/C24H27N5/c1-18-8-10-22(11-9-18)29-16-21(15-27(3)17-23-25-12-13-28(23)4)24(26-29)20-7-5-6-19(2)14-20/h5-14,16H,15,17H2,1-4H3
• InChIKey: VIFYHPTYIUPYQF-UHFFFAOYSA-N

名称和登记号

名称

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

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 3.7887182
• LogD (pH = 7.4): 4.874369
• Log P: 4.9632254
• 摩尔折射率: 119.6001 cm^3
• 极化性: 47.211864 Å^3
• 极化表面积: 38.88 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: 5
• 质子供体: 0
• Log P: 4.44
• LOG S: -5.51
• 极化表面积: 38.88 Å^2
• 可自由旋转的化学键: 6