2-(2,5-dioxoimidazolidin-1-yl)-N-[1-(3-methyl-1H-pyrazol-5-yl)propan-2-yl]acetamide

• ChemBase编号: 510622
• 分子式: C12H17N5O3
• 平均质量: 279.29508
• 单一同位素质量: 279.13313943
• SMILES: N1(C(=O)NCC1=O)CC(=O)NC(Cc1[nH]nc(c1)C)C
• Canonical SMILES: O=C(CN1C(=O)CNC1=O)NC(Cc1[nH]nc(c1)C)C
• InChI: InChI=1S/C12H17N5O3/c1-7(3-9-4-8(2)15-16-9)14-10(18)6-17-11(19)5-13-12(17)20/h4,7H,3,5-6H2,1-2H3,(H,13,20)(H,14,18)(H,15,16)
• InChIKey: OETSJRIZVKXNJI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(2,5-dioxoimidazolidin-1-yl)-N-[1-(3-methyl-1H-pyrazol-5-yl)propan-2-yl]acetamide
• IUPAC传统名: 2-(2,5-dioxoimidazolidin-1-yl)-N-[1-(5-methyl-2H-pyrazol-3-yl)propan-2-yl]acetamide
• 别名: 2-(2,5-dioxo-1-imidazolidinyl)-N-[1-methyl-2-(3-methyl-1H-pyrazol-5-yl)ethyl]acetamide

理论计算性质

JChem

• Acid pKa: 11.851011
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): -1.7765899
• LogD (pH = 7.4): -1.7752963
• Log P: -1.7752645
• 摩尔折射率: 70.7995 cm^3
• 极化性: 26.65896 Å^3
• 极化表面积: 107.19 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: -1.33
• LOG S: -1.41
• 极化表面积: 107.19 Å^2
• 可自由旋转的化学键: 5