5,5-dimethyl-1-{[1-(2-methylpyridin-4-yl)-3-phenyl-1H-1,2,4-triazol-5-yl]methyl}imidazolidine-2,4-dione

• ChemBase编号: 750833
• 分子式: C20H20N6O2
• 平均质量: 376.4118
• 单一同位素质量: 376.16477391
• SMILES: c1(n(nc(n1)c1ccccc1)c1cc(ncc1)C)CN1C(=O)NC(=O)C1(C)C
• Canonical SMILES: O=C1NC(=O)C(N1Cc1nc(nn1c1ccnc(c1)C)c1ccccc1)(C)C
• InChI: InChI=1S/C20H20N6O2/c1-13-11-15(9-10-21-13)26-16(12-25-19(28)23-18(27)20(25,2)3)22-17(24-26)14-7-5-4-6-8-14/h4-11H,12H2,1-3H3,(H,23,27,28)
• InChIKey: AHKBWEFFCGLPDL-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.150273
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.82209724
• LogD (pH = 7.4): 1.6414897
• Log P: 2.306479
• 摩尔折射率: 114.4711 cm^3
• 极化性: 40.39698 Å^3
• 极化表面积: 93.01 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: 5
• 质子供体: 1
• Log P: 2.56
• LOG S: -4.13
• 极化表面积: 93.01 Å^2
• 可自由旋转的化学键: 4