N-(2-{[3-methyl-5-(trifluoromethyl)-1H-pyrazol-1-yl]methyl}propyl)-2-(2-oxo-1,2-dihydropyrimidin-1-yl)acetamide

• ChemBase编号: 313500
• 分子式: C15H18F3N5O2
• 平均质量: 357.3309296
• 单一同位素质量: 357.1412595
• SMILES: c1(n(nc(c1)C)CC(CNC(=O)Cn1c(=O)nccc1)C)C(F)(F)F
• Canonical SMILES: CC(Cn1nc(cc1C(F)(F)F)C)CNC(=O)Cn1cccnc1=O
• InChI: InChI=1S/C15H18F3N5O2/c1-10(8-23-12(15(16,17)18)6-11(2)21-23)7-20-13(24)9-22-5-3-4-19-14(22)25/h3-6,10H,7-9H2,1-2H3,(H,20,24)
• InChIKey: IRTJAIZEYFWRTO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(2-{[3-methyl-5-(trifluoromethyl)-1H-pyrazol-1-yl]methyl}propyl)-2-(2-oxo-1,2-dihydropyrimidin-1-yl)acetamide
• IUPAC传统名: N-(2-{[3-methyl-5-(trifluoromethyl)pyrazol-1-yl]methyl}propyl)-2-(2-oxopyrimidin-1-yl)acetamide
• 别名: N-{2-methyl-3-[3-methyl-5-(trifluoromethyl)-1H-pyrazol-1-yl]propyl}-2-(2-oxopyrimidin-1(2H)-yl)acetamide

理论计算性质

JChem

• Acid pKa: 13.642199
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.16971764
• LogD (pH = 7.4): 0.17006572
• Log P: 0.17007038
• 摩尔折射率: 95.4959 cm^3
• 极化性: 30.795933 Å^3
• 极化表面积: 79.59 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: 4
• 质子供体: 1
• Log P: 0.4
• LOG S: -2.15
• 极化表面积: 81.81 Å^2
• 可自由旋转的化学键: 7