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

• ChemBase编号: 630918
• 分子式: C13H13N5O2
• 平均质量: 271.27462
• 单一同位素质量: 271.10692468
• SMILES: N1(C(=O)NCC1=O)Cc1nc(n[nH]1)Cc1ccccc1
• Canonical SMILES: O=C1NCC(=O)N1Cc1[nH]nc(n1)Cc1ccccc1
• InChI: InChI=1S/C13H13N5O2/c19-12-7-14-13(20)18(12)8-11-15-10(16-17-11)6-9-4-2-1-3-5-9/h1-5H,6-8H2,(H,14,20)(H,15,16,17)
• InChIKey: SKGYYFZJJUSZHK-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 8.955282
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.82151234
• LogD (pH = 7.4): 0.8101072
• Log P: 0.8216955
• 摩尔折射率: 72.0902 cm^3
• 极化性: 26.719976 Å^3
• 极化表面积: 90.98 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: 2
• Log P: 0.12
• LOG S: -2.59
• 极化表面积: 90.98 Å^2
• 可自由旋转的化学键: 4