2-(2,5-dioxoimidazolidin-4-yl)-N-(2-methoxyethyl)-N-[(1-methyl-1H-pyrazol-4-yl)methyl]acetamide

• ChemBase编号: 822940
• 分子式: C13H19N5O4
• 平均质量: 309.32106
• 单一同位素质量: 309.14370411
• SMILES: N1C(=O)NC(C1=O)CC(=O)N(Cc1cn(nc1)C)CCOC
• Canonical SMILES: COCCN(C(=O)CC1NC(=O)NC1=O)Cc1cnn(c1)C
• InChI: InChI=1S/C13H19N5O4/c1-17-7-9(6-14-17)8-18(3-4-22-2)11(19)5-10-12(20)16-13(21)15-10/h6-7,10H,3-5,8H2,1-2H3,(H2,15,16,20,21)
• InChIKey: KTTIOOLWXGJGHS-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.628407
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -1.7776133
• LogD (pH = 7.4): -1.7800318
• Log P: -1.777501
• 摩尔折射率: 87.7505 cm^3
• 极化性: 29.228119 Å^3
• 极化表面积: 105.56 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: -1.76
• LOG S: -1.26
• 极化表面积: 105.56 Å^2
• 可自由旋转的化学键: 7