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

• ChemBase编号: 329307
• 分子式: C24H22F3N5
• 平均质量: 437.4601896
• 单一同位素质量: 437.18273039
• SMILES: c1(c(C2CN(Cc3c(n[nH]c3)c3ccc(cc3)F)CCC2)[nH]nc1)c1c(ccc(c1)F)F
• Canonical SMILES: Fc1ccc(cc1)c1n[nH]cc1CN1CCCC(C1)c1[nH]ncc1c1cc(F)ccc1F
• InChI: InChI=1S/C24H22F3N5/c25-18-5-3-15(4-6-18)23-17(11-28-30-23)14-32-9-1-2-16(13-32)24-21(12-29-31-24)20-10-19(26)7-8-22(20)27/h3-8,10-12,16H,1-2,9,13-14H2,(H,28,30)(H,29,31)
• InChIKey: FVVCAPIEMMLHDM-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.93403
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.4968607
• LogD (pH = 7.4): 2.9860938
• Log P: 4.7862105
• 摩尔折射率: 119.1664 cm^3
• 极化性: 46.155407 Å^3
• 极化表面积: 60.6 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: 3
• 质子供体: 2
• Log P: 4.61
• LOG S: -5.96
• 极化表面积: 60.6 Å^2
• 可自由旋转的化学键: 5