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

• ChemBase编号: 355141
• 分子式: C24H30N4
• 平均质量: 374.5218
• 单一同位素质量: 374.24704698
• SMILES: c1(c(nn(c1)c1ccc(cc1)C)c1cc(ccc1)C)CN1CCN(CC1)CC
• Canonical SMILES: CCN1CCN(CC1)Cc1cn(nc1c1cccc(c1)C)c1ccc(cc1)C
• InChI: InChI=1S/C24H30N4/c1-4-26-12-14-27(15-13-26)17-22-18-28(23-10-8-19(2)9-11-23)25-24(22)21-7-5-6-20(3)16-21/h5-11,16,18H,4,12-15,17H2,1-3H3
• InChIKey: RGSAEKSRFMEVOR-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 摩尔折射率: 118.6077 cm^3
• 极化性: 47.259533 Å^3
• 极化表面积: 24.3 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: false
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.3227046
• LogD (pH = 7.4): 4.058797
• Log P: 5.264307

Provided by Chembridge

• 极化表面积: 24.3 Å^2
• 可自由旋转的化学键: 5
• 质子受体: 3
• 质子供体: 0
• Log P: 4.18
• LOG S: -4.49