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

• ChemBase编号: 600052
• 分子式: C25H25FN6
• 平均质量: 428.5046032
• 单一同位素质量: 428.21247305
• SMILES: c1(c(nn(c1)c1cc(ccc1)C)c1cc(F)ccc1)CN1CCN(c2ncccn2)CC1
• Canonical SMILES: Fc1cccc(c1)c1nn(cc1CN1CCN(CC1)c1ncccn1)c1cccc(c1)C
• InChI: InChI=1S/C25H25FN6/c1-19-5-2-8-23(15-19)32-18-21(24(29-32)20-6-3-7-22(26)16-20)17-30-11-13-31(14-12-30)25-27-9-4-10-28-25/h2-10,15-16,18H,11-14,17H2,1H3
• InChIKey: RTANMXKQFQNBLY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(4-{[3-(3-fluorophenyl)-1-(3-methylphenyl)-1H-pyrazol-4-yl]methyl}piperazin-1-yl)pyrimidine
• IUPAC传统名: 2-(4-{[3-(3-fluorophenyl)-1-(3-methylphenyl)pyrazol-4-yl]methyl}piperazin-1-yl)pyrimidine
• 别名: 2-(4-{[3-(3-fluorophenyl)-1-(3-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): 3.293729
• LogD (pH = 7.4): 4.885081
• Log P: 5.1831756
• 摩尔折射率: 126.1431 cm^3
• 极化性: 48.734665 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