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

• ChemBase编号: 673010
• 分子式: C13H13N5O2
• 平均质量: 271.27462
• 单一同位素质量: 271.10692468
• SMILES: N1C(=O)NC(C1=O)Cc1nc(n[nH]1)Cc1ccccc1
• Canonical SMILES: O=C1NC(=O)C(N1)Cc1[nH]nc(n1)Cc1ccccc1
• InChI: InChI=1S/C13H13N5O2/c19-12-9(14-13(20)16-12)7-11-15-10(17-18-11)6-8-4-2-1-3-5-8/h1-5,9H,6-7H2,(H,15,17,18)(H2,14,16,19,20)
• InChIKey: JDUSBYBFDWBQGI-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 8.238379
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): 0.95075685
• LogD (pH = 7.4): 0.8943231
• Log P: 0.9516007
• 摩尔折射率: 71.6382 cm^3
• 极化性: 26.720898 Å^3
• 极化表面积: 99.77 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: 4
• 质子供体: 3
• Log P: -0.57
• LOG S: -2.0
• 极化表面积: 99.77 Å^2
• 可自由旋转的化学键: 4