N-(1-butyl-4-methyl-1H-pyrazol-5-yl)-2-(2,5-dioxoimidazolidin-4-yl)acetamide

• ChemBase编号: 833499
• 分子式: C13H19N5O3
• 平均质量: 293.32166
• 单一同位素质量: 293.14878949
• SMILES: c1(c(cnn1CCCC)C)NC(=O)CC1C(=O)NC(=O)N1
• Canonical SMILES: Cc1cnn(c1NC(=O)CC1NC(=O)NC1=O)CCCC
• InChI: InChI=1S/C13H19N5O3/c1-3-4-5-18-11(8(2)7-14-18)16-10(19)6-9-12(20)17-13(21)15-9/h7,9H,3-6H2,1-2H3,(H,16,19)(H2,15,17,20,21)
• InChIKey: HPVOEGJKDUWJRY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(1-butyl-4-methyl-1H-pyrazol-5-yl)-2-(2,5-dioxoimidazolidin-4-yl)acetamide
• IUPAC传统名: N-(2-butyl-4-methylpyrazol-3-yl)-2-(2,5-dioxoimidazolidin-4-yl)acetamide
• 别名: N-(1-butyl-4-methyl-1H-pyrazol-5-yl)-2-(2,5-dioxoimidazolidin-4-yl)acetamide

理论计算性质

JChem

• Acid pKa: 9.626744
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): 0.26540646
• LogD (pH = 7.4): 0.26296484
• Log P: 0.26550522
• 摩尔折射率: 86.9242 cm^3
• 极化性: 28.40134 Å^3
• 极化表面积: 105.12 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 3
• Log P: -0.66
• LOG S: -2.08
• 极化表面积: 105.12 Å^2
• 可自由旋转的化学键: 6