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

• ChemBase编号: 320790
• 分子式: C24H23F2N5
• 平均质量: 419.4697264
• 单一同位素质量: 419.1921522
• SMILES: c1(c(C2CN(Cc3cn(nc3)c3ccccc3)CCC2)[nH]nc1)c1c(F)cccc1F
• Canonical SMILES: Fc1cccc(c1c1cn[nH]c1C1CCCN(C1)Cc1cnn(c1)c1ccccc1)F
• InChI: InChI=1S/C24H23F2N5/c25-21-9-4-10-22(26)23(21)20-13-27-29-24(20)18-6-5-11-30(16-18)14-17-12-28-31(15-17)19-7-2-1-3-8-19/h1-4,7-10,12-13,15,18H,5-6,11,14,16H2,(H,27,29)
• InChIKey: LVUPBCXWEPVBJI-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-phenyl-1H-pyrazol-4-yl)methyl]piperidine
• IUPAC传统名: 3-[4-(2,6-difluorophenyl)-2H-pyrazol-3-yl]-1-[(1-phenylpyrazol-4-yl)methyl]piperidine
• 别名: 3-[4-(2,6-difluorophenyl)-1H-pyrazol-5-yl]-1-[(1-phenyl-1H-pyrazol-4-yl)methyl]piperidine

理论计算性质

JChem

• Acid pKa: 11.243687
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.4010735
• LogD (pH = 7.4): 3.1199102
• Log P: 4.3920674
• 摩尔折射率: 118.8601 cm^3
• 极化性: 45.82966 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: 4.58
• LOG S: -6.51
• 极化表面积: 49.74 Å^2
• 可自由旋转的化学键: 5