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

• ChemBase编号: 684562
• 分子式: C17H19N5O3
• 平均质量: 341.36446
• 单一同位素质量: 341.14878949
• SMILES: C1(=O)NC(=O)CN1CC(=O)N(Cc1cn(nc1)c1c(C)cccc1)C
• Canonical SMILES: O=C1NC(=O)N(C1)CC(=O)N(Cc1cnn(c1)c1ccccc1C)C
• InChI: InChI=1S/C17H19N5O3/c1-12-5-3-4-6-14(12)22-9-13(7-18-22)8-20(2)16(24)11-21-10-15(23)19-17(21)25/h3-7,9H,8,10-11H2,1-2H3,(H,19,23,25)
• InChIKey: BPXXLGNWVPTJNF-UHFFFAOYSA-N

名称和登记号

名称

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

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): 0.21549754
• LogD (pH = 7.4): 0.21296847
• Log P: 0.21556143
• 摩尔折射率: 91.6585 cm^3
• 极化性: 34.985523 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: 4
• 质子供体: 1
• Log P: 0.25
• LOG S: -3.21
• 极化表面积: 87.54 Å^2
• 可自由旋转的化学键: 5