N-[3-(3,5-dimethyl-1H-pyrazol-4-yl)propyl]-2-(2,5-dioxoimidazolidin-4-yl)acetamide

• ChemBase编号: 361684
• 分子式: C13H19N5O3
• 平均质量: 293.32166
• 单一同位素质量: 293.14878949
• SMILES: N1C(=O)NC(C1=O)CC(=O)NCCCc1c([nH]nc1C)C
• Canonical SMILES: O=C(CC1NC(=O)NC1=O)NCCCc1c(C)n[nH]c1C
• InChI: InChI=1S/C13H19N5O3/c1-7-9(8(2)18-17-7)4-3-5-14-11(19)6-10-12(20)16-13(21)15-10/h10H,3-6H2,1-2H3,(H,14,19)(H,17,18)(H2,15,16,20,21)
• InChIKey: ARBJCUCRJPWIFO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[3-(3,5-dimethyl-1H-pyrazol-4-yl)propyl]-2-(2,5-dioxoimidazolidin-4-yl)acetamide
• IUPAC传统名: N-[3-(3,5-dimethyl-1H-pyrazol-4-yl)propyl]-2-(2,5-dioxoimidazolidin-4-yl)acetamide
• 别名: N-[3-(3,5-dimethyl-1H-pyrazol-4-yl)propyl]-2-(2,5-dioxoimidazolidin-4-yl)acetamide

理论计算性质

JChem

• Acid pKa: 9.623381
• 质子受体: 4
• 质子供体: 4
• LogD (pH = 5.5): -1.0171934
• LogD (pH = 7.4): -1.016319
• Log P: -1.0137162
• 摩尔折射率: 75.6915 cm^3
• 极化性: 28.407743 Å^3
• 极化表面积: 115.98 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 4
• Log P: -0.94
• LOG S: -1.85
• 极化表面积: 115.98 Å^2
• 可自由旋转的化学键: 6