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

• ChemBase编号: 575807
• 分子式: C15H23N5O3
• 平均质量: 321.37482
• 单一同位素质量: 321.18008962
• SMILES: N1C(=O)NC(C1=O)CCC(=O)NCCc1c(n(nc1C)CC)C
• Canonical SMILES: CCn1nc(c(c1C)CCNC(=O)CCC1NC(=O)NC1=O)C
• InChI: InChI=1S/C15H23N5O3/c1-4-20-10(3)11(9(2)19-20)7-8-16-13(21)6-5-12-14(22)18-15(23)17-12/h12H,4-8H2,1-3H3,(H,16,21)(H2,17,18,22,23)
• InChIKey: ANBFHSDRZPHXKH-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.633545
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): -0.69150686
• LogD (pH = 7.4): -0.69166934
• Log P: -0.68913966
• 摩尔折射率: 95.8101 cm^3
• 极化性: 31.982893 Å^3
• 极化表面积: 105.12 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: 4
• 质子供体: 3
• Log P: -0.83
• LOG S: -2.15
• 极化表面积: 105.12 Å^2
• 可自由旋转的化学键: 7