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

• ChemBase编号: 621186
• 分子式: C14H21N5O3
• 平均质量: 307.34824
• 单一同位素质量: 307.16443956
• SMILES: N1(C(=O)NC(=O)C1(C)C)CC(=O)N(Cc1c(n(nc1)C)C)C
• Canonical SMILES: O=C(N(Cc1cnn(c1C)C)C)CN1C(=O)NC(=O)C1(C)C
• InChI: InChI=1S/C14H21N5O3/c1-9-10(6-15-18(9)5)7-17(4)11(20)8-19-13(22)16-12(21)14(19,2)3/h6H,7-8H2,1-5H3,(H,16,21,22)
• InChIKey: ZURPNIJAWTXRIE-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.144607
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.75497544
• LogD (pH = 7.4): -0.7555023
• Log P: -0.75472695
• 摩尔折射率: 91.5159 cm^3
• 极化性: 30.230558 Å^3
• 极化表面积: 87.54 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: 4
• 质子供体: 1
• Log P: -0.67
• LOG S: -2.18
• 极化表面积: 87.54 Å^2
• 可自由旋转的化学键: 4