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

• ChemBase编号: 471405
• 分子式: C11H15N5O3
• 平均质量: 265.2685
• 单一同位素质量: 265.11748937
• SMILES: N1(C(=O)NCC1=O)CC(=O)N(CCc1c[nH]nc1)C
• Canonical SMILES: CN(C(=O)CN1C(=O)CNC1=O)CCc1cn[nH]c1
• InChI: InChI=1S/C11H15N5O3/c1-15(3-2-8-4-13-14-5-8)10(18)7-16-9(17)6-12-11(16)19/h4-5H,2-3,6-7H2,1H3,(H,12,19)(H,13,14)
• InChIKey: LPQAPOIFLBNSJW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(2,5-dioxoimidazolidin-1-yl)-N-methyl-N-[2-(1H-pyrazol-4-yl)ethyl]acetamide
• IUPAC传统名: 2-(2,5-dioxoimidazolidin-1-yl)-N-methyl-N-[2-(1H-pyrazol-4-yl)ethyl]acetamide
• 别名: 2-(2,5-dioxo-1-imidazolidinyl)-N-methyl-N-[2-(1H-pyrazol-4-yl)ethyl]acetamide

理论计算性质

JChem

• Acid pKa: 11.849805
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -1.7909744
• LogD (pH = 7.4): -1.7908503
• Log P: -1.7908332
• 摩尔折射率: 66.698 cm^3
• 极化性: 24.912678 Å^3
• 极化表面积: 98.4 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: 2
• Log P: -1.82
• LOG S: -0.89
• 极化表面积: 98.4 Å^2
• 可自由旋转的化学键: 5