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

• ChemBase编号: 545480
• 分子式: C14H15N5O2
• 平均质量: 285.3012
• 单一同位素质量: 285.12257475
• SMILES: N1(C(=O)NCC1=O)Cc1nc(n[nH]1)CCc1ccccc1
• Canonical SMILES: O=C1NCC(=O)N1Cc1[nH]nc(n1)CCc1ccccc1
• InChI: InChI=1S/C14H15N5O2/c20-13-8-15-14(21)19(13)9-12-16-11(17-18-12)7-6-10-4-2-1-3-5-10/h1-5H,6-9H2,(H,15,21)(H,16,17,18)
• InChIKey: WKYCNBZPWXQYFU-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 8.304553
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.2412264
• LogD (pH = 7.4): 1.1924603
• Log P: 1.2419347
• 摩尔折射率: 76.6912 cm^3
• 极化性: 28.47949 Å^3
• 极化表面积: 90.98 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 0.5
• LOG S: -1.71
• 极化表面积: 90.98 Å^2
• 可自由旋转的化学键: 5