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

• ChemBase编号: 829166
• 分子式: C25H25FN6
• 平均质量: 428.5046032
• 单一同位素质量: 428.21247305
• SMILES: c1(c(nn(c1)c1ccc(cc1)C)c1ccc(cc1)F)CN1CCN(c2ncccn2)CC1
• Canonical SMILES: Fc1ccc(cc1)c1nn(cc1CN1CCN(CC1)c1ncccn1)c1ccc(cc1)C
• InChI: InChI=1S/C25H25FN6/c1-19-3-9-23(10-4-19)32-18-21(24(29-32)20-5-7-22(26)8-6-20)17-30-13-15-31(16-14-30)25-27-11-2-12-28-25/h2-12,18H,13-17H2,1H3
• InChIKey: HUXXJLSEAKHZOD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(4-{[3-(4-fluorophenyl)-1-(4-methylphenyl)-1H-pyrazol-4-yl]methyl}piperazin-1-yl)pyrimidine
• IUPAC传统名: 2-(4-{[3-(4-fluorophenyl)-1-(4-methylphenyl)pyrazol-4-yl]methyl}piperazin-1-yl)pyrimidine
• 别名: 2-(4-{[3-(4-fluorophenyl)-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): 3.292817
• LogD (pH = 7.4): 4.8846116
• Log P: 5.1831756
• 摩尔折射率: 126.1431 cm^3
• 极化性: 48.72982 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: 4.14
• LOG S: -6.29
• 极化表面积: 50.08 Å^2
• 可自由旋转的化学键: 5