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

• ChemBase编号: 452602
• 分子式: C22H20F3N5
• 平均质量: 411.4229096
• 单一同位素质量: 411.16708033
• SMILES: n1(nc(c(c1C)CNCc1c(c2c(cc(cc2)F)F)n[nH]c1)C)c1ccc(cc1)F
• Canonical SMILES: Fc1ccc(cc1)n1nc(c(c1C)CNCc1c[nH]nc1c1ccc(cc1F)F)C
• InChI: InChI=1S/C22H20F3N5/c1-13-20(14(2)30(29-13)18-6-3-16(23)4-7-18)12-26-10-15-11-27-28-22(15)19-8-5-17(24)9-21(19)25/h3-9,11,26H,10,12H2,1-2H3,(H,27,28)
• InChIKey: DSZNPROEAQXCEV-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.182511
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.6314375
• LogD (pH = 7.4): 3.3041081
• Log P: 4.4381833
• 摩尔折射率: 111.1223 cm^3
• 极化性: 42.451965 Å^3
• 极化表面积: 58.53 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 3.75
• LOG S: -5.8
• 极化表面积: 58.53 Å^2
• 可自由旋转的化学键: 6