2-({[1-(2,4-difluorophenyl)-3-(2-methylphenyl)-1H-pyrazol-4-yl]methyl}(methyl)amino)-N-methylacetamide

• ChemBase编号: 457752
• 分子式: C21H22F2N4O
• 平均质量: 384.4223864
• 单一同位素质量: 384.17616778
• SMILES: n1(nc(c(c1)CN(CC(=O)NC)C)c1c(C)cccc1)c1c(cc(cc1)F)F
• Canonical SMILES: CNC(=O)CN(Cc1cn(nc1c1ccccc1C)c1ccc(cc1F)F)C
• InChI: InChI=1S/C21H22F2N4O/c1-14-6-4-5-7-17(14)21-15(11-26(3)13-20(28)24-2)12-27(25-21)19-9-8-16(22)10-18(19)23/h4-10,12H,11,13H2,1-3H3,(H,24,28)
• InChIKey: UURHNPSUGQGRMX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-({[1-(2,4-difluorophenyl)-3-(2-methylphenyl)-1H-pyrazol-4-yl]methyl}(methyl)amino)-N-methylacetamide
• IUPAC传统名: 2-({[1-(2,4-difluorophenyl)-3-(2-methylphenyl)pyrazol-4-yl]methyl}(methyl)amino)-N-methylacetamide
• 别名: N~2~-{[1-(2,4-difluorophenyl)-3-(2-methylphenyl)-1H-pyrazol-4-yl]methyl}-N~1~,N~2~-dimethylglycinamide

理论计算性质

JChem

• Acid pKa: 14.93884
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.1074004
• LogD (pH = 7.4): 3.545698
• Log P: 3.727079
• 摩尔折射率: 106.0041 cm^3
• 极化性: 41.35934 Å^3
• 极化表面积: 50.16 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: 3
• 质子供体: 1
• Log P: 3.91
• LOG S: -5.34
• 极化表面积: 50.16 Å^2
• 可自由旋转的化学键: 6