3-[4-(2,6-difluorophenyl)-1H-pyrazol-5-yl]-1-{[1-(4-fluorophenyl)-1H-pyrazol-4-yl]methyl}piperidine

• ChemBase编号: 842597
• 分子式: C24H22F3N5
• 平均质量: 437.4601896
• 单一同位素质量: 437.18273039
• SMILES: c1(c(C2CN(Cc3cn(nc3)c3ccc(cc3)F)CCC2)[nH]nc1)c1c(F)cccc1F
• Canonical SMILES: Fc1ccc(cc1)n1ncc(c1)CN1CCCC(C1)c1[nH]ncc1c1c(F)cccc1F
• InChI: InChI=1S/C24H22F3N5/c25-18-6-8-19(9-7-18)32-14-16(11-29-32)13-31-10-2-3-17(15-31)24-20(12-28-30-24)23-21(26)4-1-5-22(23)27/h1,4-9,11-12,14,17H,2-3,10,13,15H2,(H,28,30)
• InChIKey: CLJRWMKVSMLGHD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[4-(2,6-difluorophenyl)-1H-pyrazol-5-yl]-1-{[1-(4-fluorophenyl)-1H-pyrazol-4-yl]methyl}piperidine
• IUPAC传统名: 3-[4-(2,6-difluorophenyl)-2H-pyrazol-3-yl]-1-{[1-(4-fluorophenyl)pyrazol-4-yl]methyl}piperidine
• 别名: 3-[4-(2,6-difluorophenyl)-1H-pyrazol-5-yl]-1-{[1-(4-fluorophenyl)-1H-pyrazol-4-yl]methyl}piperidine

理论计算性质

JChem

• Acid pKa: 11.243604
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.5673453
• LogD (pH = 7.4): 3.2942915
• Log P: 4.5347695
• 摩尔折射率: 119.0765 cm^3
• 极化性: 45.492172 Å^3
• 极化表面积: 49.74 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 4.92
• LOG S: -6.88
• 极化表面积: 49.74 Å^2
• 可自由旋转的化学键: 5