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

• ChemBase编号: 328392
• 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(CCc1c([nH]nc1C)C)C
• Canonical SMILES: CN(C(=O)CN1C(=O)CNC1=O)CCc1c(C)n[nH]c1C
• InChI: InChI=1S/C13H19N5O3/c1-8-10(9(2)16-15-8)4-5-17(3)12(20)7-18-11(19)6-14-13(18)21/h4-7H2,1-3H3,(H,14,21)(H,15,16)
• InChIKey: AUROBFJKBQJFNG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(3,5-dimethyl-1H-pyrazol-4-yl)ethyl]-2-(2,5-dioxoimidazolidin-1-yl)-N-methylacetamide
• IUPAC传统名: N-[2-(3,5-dimethyl-1H-pyrazol-4-yl)ethyl]-2-(2,5-dioxoimidazolidin-1-yl)-N-methylacetamide
• 别名: N-[2-(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: 11.690819
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -1.4632949
• LogD (pH = 7.4): -1.4599667
• Log P: -1.4599018
• 摩尔折射率: 76.4392 cm^3
• 极化性: 28.407606 Å^3
• 极化表面积: 98.4 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: -0.9
• LOG S: -1.88
• 极化表面积: 98.4 Å^2
• 可自由旋转的化学键: 5