1-{[1-(2,5-dimethylphenyl)-3-phenyl-1H-pyrazol-4-yl]methyl}-4-methylpiperazine

• ChemBase编号: 652783
• 分子式: C23H28N4
• 平均质量: 360.49522
• 单一同位素质量: 360.23139692
• SMILES: n1(nc(c(c1)CN1CCN(CC1)C)c1ccccc1)c1c(ccc(c1)C)C
• Canonical SMILES: CN1CCN(CC1)Cc1cn(nc1c1ccccc1)c1cc(C)ccc1C
• InChI: InChI=1S/C23H28N4/c1-18-9-10-19(2)22(15-18)27-17-21(16-26-13-11-25(3)12-14-26)23(24-27)20-7-5-4-6-8-20/h4-10,15,17H,11-14,16H2,1-3H3
• InChIKey: YJJUQCKIPORGHB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{[1-(2,5-dimethylphenyl)-3-phenyl-1H-pyrazol-4-yl]methyl}-4-methylpiperazine
• IUPAC传统名: 1-{[1-(2,5-dimethylphenyl)-3-phenylpyrazol-4-yl]methyl}-4-methylpiperazine
• 别名: 1-{[1-(2,5-dimethylphenyl)-3-phenyl-1H-pyrazol-4-yl]methyl}-4-methylpiperazine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.1125755
• LogD (pH = 7.4): 3.8779802
• Log P: 4.9074993
• 摩尔折射率: 113.8591 cm^3
• 极化性: 45.413746 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: 3.65
• LOG S: -3.94
• 极化表面积: 24.3 Å^2
• 可自由旋转的化学键: 4