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

• ChemBase编号: 315809
• 分子式: C15H23N5O3
• 平均质量: 321.37482
• 单一同位素质量: 321.18008962
• SMILES: c1(n(ncc1C)C(CC)CC)NC(=O)CCC1C(=O)NC(=O)N1
• Canonical SMILES: CCC(n1ncc(c1NC(=O)CCC1NC(=O)NC1=O)C)CC
• InChI: InChI=1S/C15H23N5O3/c1-4-10(5-2)20-13(9(3)8-16-20)18-12(21)7-6-11-14(22)19-15(23)17-11/h8,10-11H,4-7H2,1-3H3,(H,18,21)(H2,17,19,22,23)
• InChIKey: FQSRIXDHTQRZLY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(2,5-dioxoimidazolidin-4-yl)-N-[4-methyl-1-(pentan-3-yl)-1H-pyrazol-5-yl]propanamide
• IUPAC传统名: 3-(2,5-dioxoimidazolidin-4-yl)-N-[4-methyl-2-(pentan-3-yl)pyrazol-3-yl]propanamide
• 别名: 3-(2,5-dioxoimidazolidin-4-yl)-N-[1-(1-ethylpropyl)-4-methyl-1H-pyrazol-5-yl]propanamide

理论计算性质

JChem

• Acid pKa: 9.635589
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): 1.0486012
• LogD (pH = 7.4): 1.0462059
• Log P: 1.0486952
• 摩尔折射率: 96.021 cm^3
• 极化性: 32.05324 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: -0.67
• LOG S: -2.28
• 极化表面积: 105.12 Å^2
• 可自由旋转的化学键: 7