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

• ChemBase编号: 861678
• 分子式: C17H18FN5O3
• 平均质量: 359.3549232
• 单一同位素质量: 359.13936768
• SMILES: n1(nc(c(c1C)CNC(=O)CC1C(=O)NC(=O)N1)C)c1ccc(cc1)F
• Canonical SMILES: O=C(CC1NC(=O)NC1=O)NCc1c(C)nn(c1C)c1ccc(cc1)F
• InChI: InChI=1S/C17H18FN5O3/c1-9-13(8-19-15(24)7-14-16(25)21-17(26)20-14)10(2)23(22-9)12-5-3-11(18)4-6-12/h3-6,14H,7-8H2,1-2H3,(H,19,24)(H2,20,21,25,26)
• InChIKey: XLRRXSIZHDFREF-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.626927
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): 0.17653082
• LogD (pH = 7.4): 0.17484145
• Log P: 0.17739037
• 摩尔折射率: 91.2262 cm^3
• 极化性: 34.640495 Å^3
• 极化表面积: 105.12 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: 4
• 质子供体: 3
• Log P: 0.07
• LOG S: -3.19
• 极化表面积: 105.12 Å^2
• 可自由旋转的化学键: 5