2-methyl-1-(1-methyl-3-phenyl-1H-pyrazole-5-carbonyl)-4-(2-methylphenyl)piperazine

• ChemBase编号: 360790
• 分子式: C23H26N4O
• 平均质量: 374.47874
• 单一同位素质量: 374.21066147
• SMILES: c1(C(=O)N2C(CN(c3c(C)cccc3)CC2)C)n(nc(c1)c1ccccc1)C
• Canonical SMILES: CC1CN(CCN1C(=O)c1cc(nn1C)c1ccccc1)c1ccccc1C
• InChI: InChI=1S/C23H26N4O/c1-17-9-7-8-12-21(17)26-13-14-27(18(2)16-26)23(28)22-15-20(24-25(22)3)19-10-5-4-6-11-19/h4-12,15,18H,13-14,16H2,1-3H3
• InChIKey: MJNVSGNQNXTRBV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methyl-1-(1-methyl-3-phenyl-1H-pyrazole-5-carbonyl)-4-(2-methylphenyl)piperazine
• IUPAC传统名: 2-methyl-1-(2-methyl-5-phenylpyrazole-3-carbonyl)-4-(2-methylphenyl)piperazine
• 别名: 2-methyl-4-(2-methylphenyl)-1-[(1-methyl-3-phenyl-1H-pyrazol-5-yl)carbonyl]piperazine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 4.311945
• LogD (pH = 7.4): 4.320304
• Log P: 4.320411
• 摩尔折射率: 124.4835 cm^3
• 极化性: 43.694458 Å^3
• 极化表面积: 41.37 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 0
• Log P: 2.24
• LOG S: -3.84
• 极化表面积: 41.37 Å^2
• 可自由旋转的化学键: 3