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

• ChemBase编号: 672582
• 分子式: C16H16FN5O3
• 平均质量: 345.3283432
• 单一同位素质量: 345.12371762
• SMILES: N1C(=O)NC(C1=O)CCC(=O)NCc1cn(nc1)c1cc(F)ccc1
• Canonical SMILES: O=C(NCc1cnn(c1)c1cccc(c1)F)CCC1NC(=O)NC1=O
• InChI: InChI=1S/C16H16FN5O3/c17-11-2-1-3-12(6-11)22-9-10(8-19-22)7-18-14(23)5-4-13-15(24)21-16(25)20-13/h1-3,6,8-9,13H,4-5,7H2,(H,18,23)(H2,20,21,24,25)
• InChIKey: QSYDBOKMZISULQ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.6354475
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): 0.13505723
• LogD (pH = 7.4): 0.13263036
• Log P: 0.13512008
• 摩尔折射率: 86.24 cm^3
• 极化性: 32.966908 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: -0.67
• LOG S: -2.46
• 极化表面积: 105.12 Å^2
• 可自由旋转的化学键: 6