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

• ChemBase编号: 333564
• 分子式: C17H18FN5O3
• 平均质量: 359.3549232
• 单一同位素质量: 359.13936768
• SMILES: N1(C(=O)NCC1=O)CC(=O)NC(c1c(n(nc1)c1cc(F)ccc1)C)C
• Canonical SMILES: O=C(NC(c1cnn(c1C)c1cccc(c1)F)C)CN1C(=O)CNC1=O
• InChI: InChI=1S/C17H18FN5O3/c1-10(21-15(24)9-22-16(25)8-19-17(22)26)14-7-20-23(11(14)2)13-5-3-4-12(18)6-13/h3-7,10H,8-9H2,1-2H3,(H,19,26)(H,21,24)
• InChIKey: VHDXAEOFBDZABD-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.895959
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.23720813
• LogD (pH = 7.4): 0.23728746
• Log P: 0.23730226
• 摩尔折射率: 91.5055 cm^3
• 极化性: 34.717976 Å^3
• 极化表面积: 96.33 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: 2
• Log P: 0.23
• LOG S: -3.33
• 极化表面积: 96.33 Å^2
• 可自由旋转的化学键: 5