5-{[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: 326358
• 分子式: C17H18N8O2
• 平均质量: 366.37722
• 单一同位素质量: 366.15527186
• SMILES: n1c(nn(c1CC1C(=O)NC(=O)N1)CCc1ccccc1)Cn1ncnc1
• Canonical SMILES: O=C1NC(=O)C(N1)Cc1nc(nn1CCc1ccccc1)Cn1cncn1
• InChI: InChI=1S/C17H18N8O2/c26-16-13(20-17(27)22-16)8-15-21-14(9-24-11-18-10-19-24)23-25(15)7-6-12-4-2-1-3-5-12/h1-5,10-11,13H,6-9H2,(H2,20,22,26,27)
• InChIKey: XLCQWAWLZKHFBL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-{[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: 5-{[2-(2-phenylethyl)-5-(1,2,4-triazol-1-ylmethyl)-1,2,4-triazol-3-yl]methyl}imidazolidine-2,4-dione
• 别名: 5-{[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: 9.623926
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 0.4520129
• LogD (pH = 7.4): 0.4497111
• Log P: 0.45227733
• 摩尔折射率: 119.0763 cm^3
• 极化性: 35.805786 Å^3
• 极化表面积: 119.62 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: 2
• Log P: -0.64
• LOG S: -2.63
• 极化表面积: 119.62 Å^2
• 可自由旋转的化学键: 7