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

• ChemBase编号: 378783
• 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(Cc1c(nn(c1)C)C)C)c1c(C)cccc1)c1c(cc(cc1)F)F
• Canonical SMILES: CN(Cc1cn(nc1C)C)Cc1cn(nc1c1ccccc1C)c1ccc(cc1F)F
• InChI: InChI=1S/C24H25F2N5/c1-16-7-5-6-8-21(16)24-19(13-29(3)12-18-14-30(4)27-17(18)2)15-31(28-24)23-10-9-20(25)11-22(23)26/h5-11,14-15H,12-13H2,1-4H3
• InChIKey: VEVWNBXIUCKREJ-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}[(1,3-dimethyl-1H-pyrazol-4-yl)methyl]methylamine
• IUPAC传统名: {[1-(2,4-difluorophenyl)-3-(2-methylphenyl)pyrazol-4-yl]methyl}[(1,3-dimethylpyrazol-4-yl)methyl]methylamine
• 别名: 1-[1-(2,4-difluorophenyl)-3-(2-methylphenyl)-1H-pyrazol-4-yl]-N-[(1,3-dimethyl-1H-pyrazol-4-yl)methyl]-N-methylmethanamine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.8217447
• LogD (pH = 7.4): 4.5566077
• Log P: 5.1160655
• 摩尔折射率: 131.3081 cm^3
• 极化性: 46.389725 Å^3
• 极化表面积: 38.88 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 4.68
• LOG S: -5.79
• 极化表面积: 38.88 Å^2
• 可自由旋转的化学键: 6