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

• ChemBase编号: 430740
• 分子式: C26H28N6
• 平均质量: 424.54072
• 单一同位素质量: 424.23754493
• SMILES: n1(nc(c(c1)CN1CCN(c2ncccn2)CC1)c1ccccc1)c1c(ccc(c1)C)C
• Canonical SMILES: Cc1ccc(c(c1)n1cc(c(n1)c1ccccc1)CN1CCN(CC1)c1ncccn1)C
• InChI: InChI=1S/C26H28N6/c1-20-9-10-21(2)24(17-20)32-19-23(25(29-32)22-7-4-3-5-8-22)18-30-13-15-31(16-14-30)26-27-11-6-12-28-26/h3-12,17,19H,13-16,18H2,1-2H3
• InChIKey: KWOXQZAJJLROHG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(4-{[1-(2,5-dimethylphenyl)-3-phenyl-1H-pyrazol-4-yl]methyl}piperazin-1-yl)pyrimidine
• IUPAC传统名: 2-(4-{[1-(2,5-dimethylphenyl)-3-phenylpyrazol-4-yl]methyl}piperazin-1-yl)pyrimidine
• 别名: 2-(4-{[1-(2,5-dimethylphenyl)-3-phenyl-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): 3.5293653
• LogD (pH = 7.4): 5.1803474
• Log P: 5.553895
• 摩尔折射率: 130.9679 cm^3
• 极化性: 50.91599 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: -6.17
• 极化表面积: 50.08 Å^2
• 可自由旋转的化学键: 5