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

• ChemBase编号: 519624
• 分子式: C15H15N5O3
• 平均质量: 313.3113
• 单一同位素质量: 313.11748937
• SMILES: N1C(=O)NC(C1=O)CC(=O)NCc1c(n2nccc2)cccc1
• Canonical SMILES: O=C(CC1NC(=O)NC1=O)NCc1ccccc1n1cccn1
• InChI: InChI=1S/C15H15N5O3/c21-13(8-11-14(22)19-15(23)18-11)16-9-10-4-1-2-5-12(10)20-7-3-6-17-20/h1-7,11H,8-9H2,(H,16,21)(H2,18,19,22,23)
• InChIKey: NEIBSSQNUHXJTP-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.628079
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): -0.2963318
• LogD (pH = 7.4): -0.29877555
• Log P: -0.29624307
• 摩尔折射率: 81.2686 cm^3
• 极化性: 31.3946 Å^3
• 极化表面积: 105.12 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: 3
• Log P: -0.9
• LOG S: -2.03
• 极化表面积: 105.12 Å^2
• 可自由旋转的化学键: 5