5-{[1-butyl-3-(pyridin-2-yl)-1H-1,2,4-triazol-5-yl]methyl}imidazolidine-2,4-dione

• ChemBase编号: 779418
• 分子式: C15H18N6O2
• 平均质量: 314.34242
• 单一同位素质量: 314.14912385
• SMILES: n1c(nn(c1CC1C(=O)NC(=O)N1)CCCC)c1ncccc1
• Canonical SMILES: CCCCn1nc(nc1CC1NC(=O)NC1=O)c1ccccn1
• InChI: InChI=1S/C15H18N6O2/c1-2-3-8-21-12(9-11-14(22)19-15(23)17-11)18-13(20-21)10-6-4-5-7-16-10/h4-7,11H,2-3,8-9H2,1H3,(H2,17,19,22,23)
• InChIKey: AEJWHAFICMZTDJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-{[1-butyl-3-(pyridin-2-yl)-1H-1,2,4-triazol-5-yl]methyl}imidazolidine-2,4-dione
• IUPAC传统名: 5-{[2-butyl-5-(pyridin-2-yl)-1,2,4-triazol-3-yl]methyl}imidazolidine-2,4-dione
• 别名: 5-[(1-butyl-3-pyridin-2-yl-1H-1,2,4-triazol-5-yl)methyl]imidazolidine-2,4-dione

理论计算性质

JChem

• Acid pKa: 9.630687
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 1.4409561
• LogD (pH = 7.4): 1.4384643
• Log P: 1.4409881
• 摩尔折射率: 104.2637 cm^3
• 极化性: 32.02016 Å^3
• 极化表面积: 101.8 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: 5
• 质子供体: 2
• Log P: 0.81
• LOG S: -2.18
• 极化表面积: 101.8 Å^2
• 可自由旋转的化学键: 6