3-(1-methyl-1H-pyrazol-4-yl)-1-[2-(2-oxoimidazolidin-1-yl)ethyl]urea

• ChemBase编号: 484320
• 分子式: C10H16N6O2
• 平均质量: 252.27304
• 单一同位素质量: 252.13347378
• SMILES: C1(=O)N(CCNC(=O)Nc2cn(nc2)C)CCN1
• Canonical SMILES: O=C(Nc1cnn(c1)C)NCCN1CCNC1=O
• InChI: InChI=1S/C10H16N6O2/c1-15-7-8(6-13-15)14-9(17)11-2-4-16-5-3-12-10(16)18/h6-7H,2-5H2,1H3,(H,12,18)(H2,11,14,17)
• InChIKey: SXAGBMJRDPXPAA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(1-methyl-1H-pyrazol-4-yl)-1-[2-(2-oxoimidazolidin-1-yl)ethyl]urea
• IUPAC传统名: 3-(1-methylpyrazol-4-yl)-1-[2-(2-oxoimidazolidin-1-yl)ethyl]urea
• 别名: N-(1-methyl-1H-pyrazol-4-yl)-N'-[2-(2-oxoimidazolidin-1-yl)ethyl]urea

理论计算性质

JChem

• Acid pKa: 11.408522
• 质子受体: 3
• 质子供体: 3
• LogD (pH = 5.5): -1.5069307
• LogD (pH = 7.4): -1.5069494
• Log P: -1.5069088
• 摩尔折射率: 77.2925 cm^3
• 极化性: 24.024462 Å^3
• 极化表面积: 91.29 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 3
• Log P: -0.83
• LOG S: -1.64
• 极化表面积: 91.29 Å^2
• 可自由旋转的化学键: 4