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

• ChemBase编号: 513547
• 分子式: C16H16N8O2
• 平均质量: 352.35064
• 单一同位素质量: 352.13962179
• SMILES: N1(C(=O)NCC1=O)Cc1nc(nn1Cc1ccccc1)Cn1ncnc1
• Canonical SMILES: O=C1NCC(=O)N1Cc1nc(nn1Cc1ccccc1)Cn1ncnc1
• InChI: InChI=1S/C16H16N8O2/c25-15-6-18-16(26)23(15)9-14-20-13(8-22-11-17-10-19-22)21-24(14)7-12-4-2-1-3-5-12/h1-5,10-11H,6-9H2,(H,18,26)
• InChIKey: GPDLTCWPFIVYEE-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.520571
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 0.047850933
• LogD (pH = 7.4): 0.048037138
• Log P: 0.04807254
• 摩尔折射率: 114.7733 cm^3
• 极化性: 34.049305 Å^3
• 极化表面积: 110.83 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: 6
• 质子供体: 1
• Log P: -0.83
• LOG S: -2.37
• 极化表面积: 110.83 Å^2
• 可自由旋转的化学键: 6