N-methyl-N-[2-(1-methyl-1H-pyrazol-4-yl)ethyl]-2-[2-oxo-3-(trifluoromethyl)-1,2-dihydropyridin-1-yl]acetamide

• ChemBase编号: 676481
• 分子式: C15H17F3N4O2
• 平均质量: 342.3162896
• 单一同位素质量: 342.13036046
• SMILES: c1(c(=O)n(CC(=O)N(CCc2cn(nc2)C)C)ccc1)C(F)(F)F
• Canonical SMILES: O=C(N(CCc1cnn(c1)C)C)Cn1cccc(c1=O)C(F)(F)F
• InChI: InChI=1S/C15H17F3N4O2/c1-20(7-5-11-8-19-21(2)9-11)13(23)10-22-6-3-4-12(14(22)24)15(16,17)18/h3-4,6,8-9H,5,7,10H2,1-2H3
• InChIKey: QCXJFGBIYSWKFB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-N-[2-(1-methyl-1H-pyrazol-4-yl)ethyl]-2-[2-oxo-3-(trifluoromethyl)-1,2-dihydropyridin-1-yl]acetamide
• IUPAC传统名: N-methyl-N-[2-(1-methylpyrazol-4-yl)ethyl]-2-[2-oxo-3-(trifluoromethyl)pyridin-1-yl]acetamide
• 别名: N-methyl-N-[2-(1-methyl-1H-pyrazol-4-yl)ethyl]-2-[2-oxo-3-(trifluoromethyl)pyridin-1(2H)-yl]acetamide

理论计算性质

JChem

• Acid pKa: 16.3251
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.55980086
• LogD (pH = 7.4): 0.5599015
• Log P: 0.5599027
• 摩尔折射率: 94.2028 cm^3
• 极化性: 29.784405 Å^3
• 极化表面积: 58.44 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: 0
• Log P: 0.39
• LOG S: -2.03
• 极化表面积: 60.13 Å^2
• 可自由旋转的化学键: 6