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

• ChemBase编号: 783134
• 分子式: C16H16FN5O3
• 平均质量: 345.3283432
• 单一同位素质量: 345.12371762
• SMILES: C1(=O)NC(=O)CN1CC(=O)N(Cc1cn(nc1)c1ccc(cc1)F)C
• Canonical SMILES: O=C1NC(=O)N(C1)CC(=O)N(Cc1cnn(c1)c1ccc(cc1)F)C
• InChI: InChI=1S/C16H16FN5O3/c1-20(15(24)10-21-9-14(23)19-16(21)25)7-11-6-18-22(8-11)13-4-2-12(17)3-5-13/h2-6,8H,7,9-10H2,1H3,(H,19,23,25)
• InChIKey: WFONLEHNMRSYOX-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.617745
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.15522209
• LogD (pH = 7.4): -0.15775098
• Log P: -0.15515801
• 摩尔折射率: 86.8337 cm^3
• 极化性: 32.96454 Å^3
• 极化表面积: 87.54 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: 5
• 质子供体: 1
• Log P: 0.84
• LOG S: -2.67
• 极化表面积: 87.54 Å^2
• 可自由旋转的化学键: 5