5-ethyl-5-(1-methyl-1H-pyrazol-4-yl)imidazolidine-2,4-dione

• ChemBase编号: 242790
• 分子式: C9H12N4O2
• 平均质量: 208.21718
• 单一同位素质量: 208.09602564
• SMILES: c1(C2(C(=O)NC(=O)N2)CC)cn(nc1)C
• Canonical SMILES: CCC1(NC(=O)NC1=O)c1cnn(c1)C
• InChI: InChI=1S/C9H12N4O2/c1-3-9(6-4-10-13(2)5-6)7(14)11-8(15)12-9/h4-5H,3H2,1-2H3,(H2,11,12,14,15)
• InChIKey: XZWDQLCTJDVGQV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-ethyl-5-(1-methyl-1H-pyrazol-4-yl)imidazolidine-2,4-dione
• IUPAC传统名: 5-ethyl-5-(1-methylpyrazol-4-yl)imidazolidine-2,4-dione
• 别名: 5-ethyl-5-(1-methyl-1H-pyrazol-4-yl)imidazolidine-2,4-dione

登记号

• MDL号: MFCD22578516
• PubChem SID: 164298700
• PubChem CID: 71757084

理论计算性质

• Acid pKa: 9.783359
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -0.13072748
• LogD (pH = 7.4): -0.13241582
• Log P: -0.13064273
• 摩尔折射率: 63.5447 cm^3
• 极化性: 19.880928 Å^3
• 极化表面积: 76.02 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

分子性质

理化性质

• 疏水性(logP): -0.31

产品相关信息

• 纯度: 95%