2-(2,5-dioxoimidazolidin-4-yl)-N-{2-[5-methyl-3-(trifluoromethyl)-1H-pyrazol-1-yl]ethyl}acetamide

• ChemBase编号: 779411
• 分子式: C12H14F3N5O3
• 平均质量: 333.2664696
• 单一同位素质量: 333.10487399
• SMILES: c1(nn(c(c1)C)CCNC(=O)CC1C(=O)NC(=O)N1)C(F)(F)F
• Canonical SMILES: O=C(CC1NC(=O)NC1=O)NCCn1nc(cc1C)C(F)(F)F
• InChI: InChI=1S/C12H14F3N5O3/c1-6-4-8(12(13,14)15)19-20(6)3-2-16-9(21)5-7-10(22)18-11(23)17-7/h4,7H,2-3,5H2,1H3,(H,16,21)(H2,17,18,22,23)
• InChIKey: FRQLHOPWIORLNH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(2,5-dioxoimidazolidin-4-yl)-N-{2-[5-methyl-3-(trifluoromethyl)-1H-pyrazol-1-yl]ethyl}acetamide
• IUPAC传统名: 2-(2,5-dioxoimidazolidin-4-yl)-N-{2-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]ethyl}acetamide
• 别名: 2-(2,5-dioxoimidazolidin-4-yl)-N-{2-[5-methyl-3-(trifluoromethyl)-1H-pyrazol-1-yl]ethyl}acetamide

理论计算性质

JChem

• Acid pKa: 9.624211
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): -0.4137294
• LogD (pH = 7.4): -0.41624802
• Log P: -0.41369364
• 摩尔折射率: 82.0381 cm^3
• 极化性: 26.272238 Å^3
• 极化表面积: 105.12 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: 4
• 质子供体: 3
• Log P: -0.9
• LOG S: -2.17
• 极化表面积: 105.12 Å^2
• 可自由旋转的化学键: 6