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

• ChemBase编号: 240730
• 分子式: C8H10N4O2
• 平均质量: 194.1906
• 单一同位素质量: 194.08037558
• SMILES: c1(C2(C(=O)NC(=O)N2)C)cn(nc1)C
• Canonical SMILES: O=C1NC(=O)C(N1)(C)c1cnn(c1)C
• InChI: InChI=1S/C8H10N4O2/c1-8(5-3-9-12(2)4-5)6(13)10-7(14)11-8/h3-4H,1-2H3,(H2,10,11,13,14)
• InChIKey: UNVQWERYRXJZJA-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• MDL号: MFCD22392204
• PubChem SID: 164296640
• PubChem CID: 71756617

理论计算性质

• Acid pKa: 9.774466
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -0.6532506
• LogD (pH = 7.4): -0.6549748
• Log P: -0.6531651
• 摩尔折射率: 59.0207 cm^3
• 极化性: 18.060368 Å^3
• 极化表面积: 76.02 Å^2
• 可自由旋转的化学键: 1
• 里宾斯基五规则: true

分子性质

理化性质

• 疏水性(logP): -0.839

产品相关信息

• 纯度: 95%