N-[(1,3-dimethyl-1H-pyrazol-5-yl)methyl]-N-methyl-2-[2-oxo-3-(trifluoromethyl)-1,2-dihydropyridin-1-yl]acetamide

• ChemBase编号: 860998
• 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(Cc2n(nc(c2)C)C)C)ccc1)C(F)(F)F
• Canonical SMILES: O=C(N(Cc1cc(nn1C)C)C)Cn1cccc(c1=O)C(F)(F)F
• InChI: InChI=1S/C15H17F3N4O2/c1-10-7-11(21(3)19-10)8-20(2)13(23)9-22-6-4-5-12(14(22)24)15(16,17)18/h4-7H,8-9H2,1-3H3
• InChIKey: BUXKDIDWAVOQOU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(1,3-dimethyl-1H-pyrazol-5-yl)methyl]-N-methyl-2-[2-oxo-3-(trifluoromethyl)-1,2-dihydropyridin-1-yl]acetamide
• IUPAC传统名: N-[(2,5-dimethylpyrazol-3-yl)methyl]-N-methyl-2-[2-oxo-3-(trifluoromethyl)pyridin-1-yl]acetamide
• 别名: N-[(1,3-dimethyl-1H-pyrazol-5-yl)methyl]-N-methyl-2-[2-oxo-3-(trifluoromethyl)pyridin-1(2H)-yl]acetamide

理论计算性质

JChem

• Acid pKa: 16.268019
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.3217666
• LogD (pH = 7.4): 0.32260218
• Log P: 0.32261285
• 摩尔折射率: 93.9168 cm^3
• 极化性: 29.711157 Å^3
• 极化表面积: 58.44 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: 3
• 质子供体: 0
• Log P: 0.53
• LOG S: -2.15
• 极化表面积: 60.13 Å^2
• 可自由旋转的化学键: 5