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

• ChemBase编号: 395391
• 分子式: C13H15N5O3
• 平均质量: 289.2899
• 单一同位素质量: 289.11748937
• SMILES: N1(C(=O)NCC1=O)Cc1nc(nn1CC)c1oc(cc1)C
• Canonical SMILES: CCn1nc(nc1CN1C(=O)CNC1=O)c1ccc(o1)C
• InChI: InChI=1S/C13H15N5O3/c1-3-18-10(7-17-11(19)6-14-13(17)20)15-12(16-18)9-5-4-8(2)21-9/h4-5H,3,6-7H2,1-2H3,(H,14,20)
• InChIKey: FEMRSZJOSUYNET-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.650715
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.4564082
• LogD (pH = 7.4): 0.4563855
• Log P: 0.4564097
• 摩尔折射率: 95.6602 cm^3
• 极化性: 27.9303 Å^3
• 极化表面积: 93.26 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 0.25
• LOG S: -2.83
• 极化表面积: 93.26 Å^2
• 可自由旋转的化学键: 4