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

• ChemBase编号: 746246
• 分子式: C14H18F3N5O3
• 平均质量: 361.3196296
• 单一同位素质量: 361.13617412
• SMILES: c1(n(nc(c1)C)CC(CNC(=O)CN1C(=O)NCC1=O)C)C(F)(F)F
• Canonical SMILES: O=C(CN1C(=O)CNC1=O)NCC(Cn1nc(cc1C(F)(F)F)C)C
• InChI: InChI=1S/C14H18F3N5O3/c1-8(6-22-10(14(15,16)17)3-9(2)20-22)4-18-11(23)7-21-12(24)5-19-13(21)25/h3,8H,4-7H2,1-2H3,(H,18,23)(H,19,25)
• InChIKey: BUUJWYIWDJVNCY-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.907154
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.63409656
• LogD (pH = 7.4): -0.6337614
• Log P: -0.63374364
• 摩尔折射率: 91.4632 cm^3
• 极化性: 29.846725 Å^3
• 极化表面积: 96.33 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: 2
• Log P: -0.16
• LOG S: -3.01
• 极化表面积: 96.33 Å^2
• 可自由旋转的化学键: 7