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

• ChemBase编号: 396310
• 分子式: C13H19N5O3
• 平均质量: 293.32166
• 单一同位素质量: 293.14878949
• SMILES: N1(C(=O)NCC1=O)CC(=O)N(C(c1c([nH]nc1C)C)C)C
• Canonical SMILES: O=C(N(C(c1c(C)n[nH]c1C)C)C)CN1C(=O)CNC1=O
• InChI: InChI=1S/C13H19N5O3/c1-7-12(8(2)16-15-7)9(3)17(4)11(20)6-18-10(19)5-14-13(18)21/h9H,5-6H2,1-4H3,(H,14,21)(H,15,16)
• InChIKey: SXNPVSMVRIBMCW-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.050549
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -1.334698
• LogD (pH = 7.4): -1.3320317
• Log P: -1.331988
• 摩尔折射率: 76.103 cm^3
• 极化性: 28.405655 Å^3
• 极化表面积: 98.4 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: 2
• Log P: -0.87
• LOG S: -1.91
• 极化表面积: 98.4 Å^2
• 可自由旋转的化学键: 4