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

• ChemBase编号: 469557
• 分子式: C14H15N5O2
• 平均质量: 285.3012
• 单一同位素质量: 285.12257475
• SMILES: N1C(=O)NC(C1=O)CCc1nc(n[nH]1)Cc1ccccc1
• Canonical SMILES: O=C1NC(=O)C(N1)CCc1[nH]nc(n1)Cc1ccccc1
• InChI: InChI=1S/C14H15N5O2/c20-13-10(15-14(21)17-13)6-7-11-16-12(19-18-11)8-9-4-2-1-3-5-9/h1-5,10H,6-8H2,(H,16,18,19)(H2,15,17,20,21)
• InChIKey: NHJSSXNGCJVMPC-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 8.3465
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): 1.2252187
• LogD (pH = 7.4): 1.1805891
• Log P: 1.2259003
• 摩尔折射率: 76.3932 cm^3
• 极化性: 28.551548 Å^3
• 极化表面积: 99.77 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: 3
• Log P: -0.04
• LOG S: -2.56
• 极化表面积: 99.77 Å^2
• 可自由旋转的化学键: 5