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

• ChemBase编号: 778284
• 分子式: C17H18N8O2
• 平均质量: 366.37722
• 单一同位素质量: 366.15527186
• SMILES: c1(nc(nn1CCc1ccccc1)Cn1ncnc1)CN1C(=O)NC(=O)C1
• Canonical SMILES: O=C1NC(=O)N(C1)Cc1nc(nn1CCc1ccccc1)Cn1cncn1
• InChI: InChI=1S/C17H18N8O2/c26-16-10-23(17(27)21-16)9-15-20-14(8-24-12-18-11-19-24)22-25(15)7-6-13-4-2-1-3-5-13/h1-5,11-12H,6-10H2,(H,21,26,27)
• InChIKey: JWUUHJCMRZBUEP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{[1-(2-phenylethyl)-3-(1H-1,2,4-triazol-1-ylmethyl)-1H-1,2,4-triazol-5-yl]methyl}imidazolidine-2,4-dione
• IUPAC传统名: 1-{[2-(2-phenylethyl)-5-(1,2,4-triazol-1-ylmethyl)-1,2,4-triazol-3-yl]methyl}imidazolidine-2,4-dione
• 别名: 1-{[1-(2-phenylethyl)-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: 9.620168
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 0.3221172
• LogD (pH = 7.4): 0.3197838
• Log P: 0.3223721
• 摩尔折射率: 119.5283 cm^3
• 极化性: 35.804905 Å^3
• 极化表面积: 110.83 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: -0.34
• LOG S: -2.89
• 极化表面积: 110.83 Å^2
• 可自由旋转的化学键: 7