{[1-(2,4-difluorophenyl)-3-(2-methylphenyl)-1H-pyrazol-4-yl]methyl}(ethyl)[(1-methyl-1H-pyrazol-4-yl)methyl]amine

• ChemBase编号: 535402
• 分子式: C24H25F2N5
• 平均质量: 421.4856064
• 单一同位素质量: 421.20780227
• SMILES: n1(nc(c(c1)CN(Cc1cn(nc1)C)CC)c1c(C)cccc1)c1c(cc(cc1)F)F
• Canonical SMILES: CCN(Cc1cn(nc1c1ccccc1C)c1ccc(cc1F)F)Cc1cnn(c1)C
• InChI: InChI=1S/C24H25F2N5/c1-4-30(14-18-12-27-29(3)13-18)15-19-16-31(23-10-9-20(25)11-22(23)26)28-24(19)21-8-6-5-7-17(21)2/h5-13,16H,4,14-15H2,1-3H3
• InChIKey: ZNTOEJFQLODUMK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {[1-(2,4-difluorophenyl)-3-(2-methylphenyl)-1H-pyrazol-4-yl]methyl}(ethyl)[(1-methyl-1H-pyrazol-4-yl)methyl]amine
• IUPAC传统名: {[1-(2,4-difluorophenyl)-3-(2-methylphenyl)pyrazol-4-yl]methyl}(ethyl)[(1-methylpyrazol-4-yl)methyl]amine
• 别名: N-{[1-(2,4-difluorophenyl)-3-(2-methylphenyl)-1H-pyrazol-4-yl]methyl}-N-[(1-methyl-1H-pyrazol-4-yl)methyl]ethanamine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.849395
• LogD (pH = 7.4): 4.6162305
• Log P: 5.341503
• 摩尔折射率: 131.4652 cm^3
• 极化性: 46.470528 Å^3
• 极化表面积: 38.88 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 4.99
• LOG S: -4.94
• 极化表面积: 38.88 Å^2
• 可自由旋转的化学键: 6