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

• ChemBase编号: 834496
• 分子式: C25H24F2N6
• 平均质量: 446.4950664
• 单一同位素质量: 446.20305124
• SMILES: n1(nc(c(c1)CN1CCN(c2ncccn2)CC1)c1c(C)cccc1)c1c(cc(cc1)F)F
• Canonical SMILES: Fc1ccc(c(c1)F)n1cc(c(n1)c1ccccc1C)CN1CCN(CC1)c1ncccn1
• InChI: InChI=1S/C25H24F2N6/c1-18-5-2-3-6-21(18)24-19(17-33(30-24)23-8-7-20(26)15-22(23)27)16-31-11-13-32(14-12-31)25-28-9-4-10-29-25/h2-10,15,17H,11-14,16H2,1H3
• InChIKey: ZIQFQWRGQZGSLS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(4-{[1-(2,4-difluorophenyl)-3-(2-methylphenyl)-1H-pyrazol-4-yl]methyl}piperazin-1-yl)pyrimidine
• IUPAC传统名: 2-(4-{[1-(2,4-difluorophenyl)-3-(2-methylphenyl)pyrazol-4-yl]methyl}piperazin-1-yl)pyrimidine
• 别名: 2-(4-{[1-(2,4-difluorophenyl)-3-(2-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): 3.43556
• LogD (pH = 7.4): 5.0273356
• Log P: 5.3258777
• 摩尔折射率: 126.3595 cm^3
• 极化性: 48.366673 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: 4.21
• LOG S: -6.1
• 极化表面积: 50.08 Å^2
• 可自由旋转的化学键: 5