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

• ChemBase编号: 515650
• 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(CCn1cncc1)C
• Canonical SMILES: CN(Cc1cn(nc1c1cccc(c1)C)c1ccc(cc1)C)CCn1cncc1
• InChI: InChI=1S/C24H27N5/c1-19-7-9-23(10-8-19)29-17-22(16-27(3)13-14-28-12-11-25-18-28)24(26-29)21-6-4-5-20(2)15-21/h4-12,15,17-18H,13-14,16H2,1-3H3
• InChIKey: GPDJXTIUFAZPRH-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.8632089
• LogD (pH = 7.4): 3.789591
• Log P: 4.9673066
• 摩尔折射率: 119.7495 cm^3
• 极化性: 47.214245 Å^3
• 极化表面积: 38.88 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 4.83
• LOG S: -5.55
• 极化表面积: 38.88 Å^2
• 可自由旋转的化学键: 7