N-{1-[1-(2,4-difluorophenyl)-5-methyl-1H-pyrazol-4-yl]ethyl}-2-(2-oxo-1,2-dihydropyrimidin-1-yl)acetamide

• ChemBase编号: 503460
• 分子式: C18H17F2N5O2
• 平均质量: 373.3566864
• 单一同位素质量: 373.13503125
• SMILES: n1(c(c(cn1)C(NC(=O)Cn1c(=O)nccc1)C)C)c1c(cc(cc1)F)F
• Canonical SMILES: O=C(Cn1cccnc1=O)NC(c1cnn(c1C)c1ccc(cc1F)F)C
• InChI: InChI=1S/C18H17F2N5O2/c1-11(23-17(26)10-24-7-3-6-21-18(24)27)14-9-22-25(12(14)2)16-5-4-13(19)8-15(16)20/h3-9,11H,10H2,1-2H3,(H,23,26)
• InChIKey: CZHDGVLKQJSAJZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{1-[1-(2,4-difluorophenyl)-5-methyl-1H-pyrazol-4-yl]ethyl}-2-(2-oxo-1,2-dihydropyrimidin-1-yl)acetamide
• IUPAC传统名: N-{1-[1-(2,4-difluorophenyl)-5-methylpyrazol-4-yl]ethyl}-2-(2-oxopyrimidin-1-yl)acetamide
• 别名: N-{1-[1-(2,4-difluorophenyl)-5-methyl-1H-pyrazol-4-yl]ethyl}-2-(2-oxopyrimidin-1(2H)-yl)acetamide

理论计算性质

JChem

• Acid pKa: 12.588775
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.1837295
• LogD (pH = 7.4): 1.1838146
• Log P: 1.1838182
• 摩尔折射率: 95.7546 cm^3
• 极化性: 35.513165 Å^3
• 极化表面积: 79.59 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.23
• LOG S: -2.97
• 极化表面积: 81.81 Å^2
• 可自由旋转的化学键: 5