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

• ChemBase编号: 785073
• 分子式: C17H19N5O4
• 平均质量: 357.36386
• 单一同位素质量: 357.14370411
• SMILES: N1C(=O)NC(C1=O)CC(=O)N(Cc1cn(nc1)c1cc(OC)ccc1)C
• Canonical SMILES: COc1cccc(c1)n1ncc(c1)CN(C(=O)CC1NC(=O)NC1=O)C
• InChI: InChI=1S/C17H19N5O4/c1-21(15(23)7-14-16(24)20-17(25)19-14)9-11-8-18-22(10-11)12-4-3-5-13(6-12)26-2/h3-6,8,10,14H,7,9H2,1-2H3,(H2,19,20,24,25)
• InChIKey: XIVOERJLLJOLHN-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.625622
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.23030171
• LogD (pH = 7.4): -0.23278478
• Log P: -0.23023826
• 摩尔折射率: 92.6285 cm^3
• 极化性: 35.770077 Å^3
• 极化表面积: 105.56 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: 5
• 质子供体: 2
• Log P: -0.99
• LOG S: -2.27
• 极化表面积: 105.56 Å^2
• 可自由旋转的化学键: 6