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

• ChemBase编号: 739967
• 分子式: C15H17N5O2
• 平均质量: 299.32778
• 单一同位素质量: 299.13822481
• SMILES: N1C(=O)NC(C1=O)CCc1nc(n[nH]1)CCc1ccccc1
• Canonical SMILES: O=C1NC(C(=O)N1)CCc1[nH]nc(n1)CCc1ccccc1
• InChI: InChI=1S/C15H17N5O2/c21-14-11(16-15(22)18-14)7-9-13-17-12(19-20-13)8-6-10-4-2-1-3-5-10/h1-5,11H,6-9H2,(H,17,19,20)(H2,16,18,21,22)
• InChIKey: NUPPWFDMFDFYAN-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.069135
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): 1.645919
• LogD (pH = 7.4): 1.6371461
• Log P: 1.6461395
• 摩尔折射率: 80.9942 cm^3
• 极化性: 30.31237 Å^3
• 极化表面积: 99.77 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: 0.34
• LOG S: -2.98
• 极化表面积: 99.77 Å^2
• 可自由旋转的化学键: 6