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

• ChemBase编号: 736326
• 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(c2nccnc2)CC1)c1c(C)cccc1)c1c(cc(cc1)F)F
• Canonical SMILES: Fc1ccc(c(c1)F)n1cc(c(n1)c1ccccc1C)CN1CCN(CC1)c1nccnc1
• InChI: InChI=1S/C25H24F2N6/c1-18-4-2-3-5-21(18)25-19(17-33(30-25)23-7-6-20(26)14-22(23)27)16-31-10-12-32(13-11-31)24-15-28-8-9-29-24/h2-9,14-15,17H,10-13,16H2,1H3
• InChIKey: SVXUGRVKNPHTIT-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)pyrazine
• IUPAC传统名: 2-(4-{[1-(2,4-difluorophenyl)-3-(2-methylphenyl)pyrazol-4-yl]methyl}piperazin-1-yl)pyrazine
• 别名: 2-(4-{[1-(2,4-difluorophenyl)-3-(2-methylphenyl)-1H-pyrazol-4-yl]methyl}-1-piperazinyl)pyrazine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 2.813898
• LogD (pH = 7.4): 4.417733
• Log P: 4.7297144
• 摩尔折射率: 125.7489 cm^3
• 极化性: 48.36337 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: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 4.21
• LOG S: -5.78
• 极化表面积: 50.08 Å^2
• 可自由旋转的化学键: 5