{[3-(3-fluoro-4-methoxyphenyl)-1-(2-methylphenyl)-1H-pyrazol-4-yl]methyl}(methyl)[(1-methyl-1H-pyrazol-4-yl)methyl]amine

• ChemBase编号: 374387
• 分子式: C24H26FN5O
• 平均质量: 419.4945432
• 单一同位素质量: 419.2121387
• SMILES: n1(nc(c(c1)CN(Cc1cn(nc1)C)C)c1cc(c(cc1)OC)F)c1c(C)cccc1
• Canonical SMILES: COc1ccc(cc1F)c1nn(cc1CN(Cc1cnn(c1)C)C)c1ccccc1C
• InChI: InChI=1S/C24H26FN5O/c1-17-7-5-6-8-22(17)30-16-20(15-28(2)13-18-12-26-29(3)14-18)24(27-30)19-9-10-23(31-4)21(25)11-19/h5-12,14,16H,13,15H2,1-4H3
• InChIKey: WDOJKVCFUZLNGS-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.437411
• LogD (pH = 7.4): 4.160841
• Log P: 4.684322
• 摩尔折射率: 132.9634 cm^3
• 极化性: 47.502926 Å^3
• 极化表面积: 48.11 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 4.24
• LOG S: -4.69
• 极化表面积: 48.11 Å^2
• 可自由旋转的化学键: 6