{[3-(2-chlorophenyl)-1-(4-fluorophenyl)-1H-pyrazol-4-yl]methyl}[(1-methyl-1H-pyrazol-4-yl)methyl]amine

• ChemBase编号: 691145
• 分子式: C21H19ClFN5
• 平均质量: 395.8604632
• 单一同位素质量: 395.13130153
• SMILES: n1c(c(cn1c1ccc(cc1)F)CNCc1cn(nc1)C)c1c(Cl)cccc1
• Canonical SMILES: Fc1ccc(cc1)n1cc(c(n1)c1ccccc1Cl)CNCc1cnn(c1)C
• InChI: InChI=1S/C21H19ClFN5/c1-27-13-15(11-25-27)10-24-12-16-14-28(18-8-6-17(23)7-9-18)26-21(16)19-4-2-3-5-20(19)22/h2-9,11,13-14,24H,10,12H2,1H3
• InChIKey: HHIXZHZYZROSGJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {[3-(2-chlorophenyl)-1-(4-fluorophenyl)-1H-pyrazol-4-yl]methyl}[(1-methyl-1H-pyrazol-4-yl)methyl]amine
• IUPAC传统名: {[3-(2-chlorophenyl)-1-(4-fluorophenyl)pyrazol-4-yl]methyl}[(1-methylpyrazol-4-yl)methyl]amine
• 别名: 1-[3-(2-chlorophenyl)-1-(4-fluorophenyl)-1H-pyrazol-4-yl]-N-[(1-methyl-1H-pyrazol-4-yl)methyl]methanamine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.8165594
• LogD (pH = 7.4): 3.51684
• Log P: 4.5495687
• 摩尔折射率: 120.9691 cm^3
• 极化性: 43.24629 Å^3
• 极化表面积: 47.67 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: 5
• 质子供体: 1
• Log P: 3.44
• LOG S: -5.86
• 极化表面积: 47.67 Å^2
• 可自由旋转的化学键: 6