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

• ChemBase编号: 411419
• 分子式: C23H27FN4
• 平均质量: 378.4856832
• 单一同位素质量: 378.2219751
• SMILES: c1(c(nn(c1)c1ccc(cc1)C)c1ccc(cc1)F)CN1CC(N(CC1)C)C
• Canonical SMILES: CN1CCN(CC1C)Cc1cn(nc1c1ccc(cc1)F)c1ccc(cc1)C
• InChI: InChI=1S/C23H27FN4/c1-17-4-10-22(11-5-17)28-16-20(15-27-13-12-26(3)18(2)14-27)23(25-28)19-6-8-21(24)9-7-19/h4-11,16,18H,12-15H2,1-3H3
• InChIKey: BVZILWMMTCOXFM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{[3-(4-fluorophenyl)-1-(4-methylphenyl)-1H-pyrazol-4-yl]methyl}-1,2-dimethylpiperazine
• IUPAC传统名: 4-{[3-(4-fluorophenyl)-1-(4-methylphenyl)pyrazol-4-yl]methyl}-1,2-dimethylpiperazine
• 别名: 4-{[3-(4-fluorophenyl)-1-(4-methylphenyl)-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): 1.980511
• LogD (pH = 7.4): 3.7071807
• Log P: 4.953355
• 摩尔折射率: 113.4531 cm^3
• 极化性: 45.03525 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: 3.61
• LOG S: -4.03
• 极化表面积: 24.3 Å^2
• 可自由旋转的化学键: 4