5-{[3-cyclopropyl-1-(quinolin-8-yl)-1H-1,2,4-triazol-5-yl]methyl}-1,3-dimethylimidazolidine-2,4-dione

• ChemBase编号: 600660
• 分子式: C20H20N6O2
• 平均质量: 376.4118
• 单一同位素质量: 376.16477391
• SMILES: N1(C(=O)N(C(C1=O)Cc1n(nc(n1)C1CC1)c1c2ncccc2ccc1)C)C
• Canonical SMILES: O=C1N(C)C(=O)N(C1Cc1nc(nn1c1cccc2c1nccc2)C1CC1)C
• InChI: InChI=1S/C20H20N6O2/c1-24-15(19(27)25(2)20(24)28)11-16-22-18(13-8-9-13)23-26(16)14-7-3-5-12-6-4-10-21-17(12)14/h3-7,10,13,15H,8-9,11H2,1-2H3
• InChIKey: YORLTXZRKYDTLJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-{[3-cyclopropyl-1-(quinolin-8-yl)-1H-1,2,4-triazol-5-yl]methyl}-1,3-dimethylimidazolidine-2,4-dione
• IUPAC传统名: 5-{[5-cyclopropyl-2-(quinolin-8-yl)-1,2,4-triazol-3-yl]methyl}-1,3-dimethylimidazolidine-2,4-dione
• 别名: 5-[(3-cyclopropyl-1-quinolin-8-yl-1H-1,2,4-triazol-5-yl)methyl]-1,3-dimethylimidazolidine-2,4-dione

理论计算性质

JChem

• Acid pKa: 14.504968
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 2.1709268
• LogD (pH = 7.4): 2.1732037
• Log P: 2.173233
• 摩尔折射率: 102.7045 cm^3
• 极化性: 40.591534 Å^3
• 极化表面积: 84.22 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: 0
• Log P: 0.94
• LOG S: -2.75
• 极化表面积: 84.22 Å^2
• 可自由旋转的化学键: 4