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

• ChemBase编号: 601351
• 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(c1n(ncc1)C)CC
• Canonical SMILES: CCC(c1ccnn1C)NC(=O)CN1C(=O)CNC1=O
• InChI: InChI=1S/C12H17N5O3/c1-3-8(9-4-5-14-16(9)2)15-10(18)7-17-11(19)6-13-12(17)20/h4-5,8H,3,6-7H2,1-2H3,(H,13,20)(H,15,18)
• InChIKey: NQOZLPCFFVEAIW-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.92877
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -1.3204985
• LogD (pH = 7.4): -1.3204098
• Log P: -1.320396
• 摩尔折射率: 81.0826 cm^3
• 极化性: 26.6568 Å^3
• 极化表面积: 96.33 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: -1.7
• LOG S: -1.1
• 极化表面积: 96.33 Å^2
• 可自由旋转的化学键: 5