2-(4-{[3-(3-methylphenyl)-1-(4-methylphenyl)-1H-pyrazol-4-yl]methyl}piperazin-1-yl)pyrimidine

• ChemBase编号: 594172
• 分子式: C26H28N6
• 平均质量: 424.54072
• 单一同位素质量: 424.23754493
• SMILES: c1(c(nn(c1)c1ccc(cc1)C)c1cc(ccc1)C)CN1CCN(c2ncccn2)CC1
• Canonical SMILES: Cc1cccc(c1)c1nn(cc1CN1CCN(CC1)c1ncccn1)c1ccc(cc1)C
• InChI: InChI=1S/C26H28N6/c1-20-7-9-24(10-8-20)32-19-23(25(29-32)22-6-3-5-21(2)17-22)18-30-13-15-31(16-14-30)26-27-11-4-12-28-26/h3-12,17,19H,13-16,18H2,1-2H3
• InChIKey: CHQIXNBJHJMSFI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(4-{[3-(3-methylphenyl)-1-(4-methylphenyl)-1H-pyrazol-4-yl]methyl}piperazin-1-yl)pyrimidine
• IUPAC传统名: 2-(4-{[3-(3-methylphenyl)-1-(4-methylphenyl)pyrazol-4-yl]methyl}piperazin-1-yl)pyrimidine
• 别名: 2-(4-{[3-(3-methylphenyl)-1-(4-methylphenyl)-1H-pyrazol-4-yl]methyl}-1-piperazinyl)pyrimidine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 3.5233233
• LogD (pH = 7.4): 5.176698
• Log P: 5.553895
• 摩尔折射率: 130.9679 cm^3
• 极化性: 50.91484 Å^3
• 极化表面积: 50.08 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 4.45
• LOG S: -6.51
• 极化表面积: 50.08 Å^2
• 可自由旋转的化学键: 5