4-{[3-(4-cyclohexylphenyl)-1-methyl-1H-pyrazol-4-yl]methyl}-1,2-dimethylpiperazine

• ChemBase编号: 673395
• 分子式: C23H34N4
• 平均质量: 366.54286
• 单一同位素质量: 366.27834711
• SMILES: c1(c(nn(c1)C)c1ccc(cc1)C1CCCCC1)CN1CC(N(CC1)C)C
• Canonical SMILES: CN1CCN(CC1C)Cc1cn(nc1c1ccc(cc1)C1CCCCC1)C
• InChI: InChI=1S/C23H34N4/c1-18-15-27(14-13-25(18)2)17-22-16-26(3)24-23(22)21-11-9-20(10-12-21)19-7-5-4-6-8-19/h9-12,16,18-19H,4-8,13-15,17H2,1-3H3
• InChIKey: INDZPRDCWXCUPS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{[3-(4-cyclohexylphenyl)-1-methyl-1H-pyrazol-4-yl]methyl}-1,2-dimethylpiperazine
• IUPAC传统名: 4-{[3-(4-cyclohexylphenyl)-1-methylpyrazol-4-yl]methyl}-1,2-dimethylpiperazine
• 别名: 4-{[3-(4-cyclohexylphenyl)-1-methyl-1H-pyrazol-4-yl]methyl}-1,2-dimethylpiperazine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.7299255
• LogD (pH = 7.4): 3.4377997
• Log P: 4.754262
• 摩尔折射率: 124.9288 cm^3
• 极化性: 45.389458 Å^3
• 极化表面积: 24.3 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 3.79
• LOG S: -4.1
• 极化表面积: 24.3 Å^2
• 可自由旋转的化学键: 4