5-(pyridin-2-yl)-5-[1-(1H-1,2,4-triazole-5-carbonyl)piperidin-4-yl]imidazolidine-2,4-dione

• ChemBase编号: 371414
• 分子式: C16H17N7O3
• 平均质量: 355.35128
• 单一同位素质量: 355.13928744
• SMILES: C1(C(=O)NC(=O)N1)(c1ncccc1)C1CCN(C(=O)c2ncn[nH]2)CC1
• Canonical SMILES: O=C1NC(=O)C(N1)(C1CCN(CC1)C(=O)c1ncn[nH]1)c1ccccn1
• InChI: InChI=1S/C16H17N7O3/c24-13(12-18-9-19-22-12)23-7-4-10(5-8-23)16(11-3-1-2-6-17-11)14(25)20-15(26)21-16/h1-3,6,9-10H,4-5,7-8H2,(H,18,19,22)(H2,20,21,25,26)
• InChIKey: DXDYDKSRENYFAE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-(pyridin-2-yl)-5-[1-(1H-1,2,4-triazole-5-carbonyl)piperidin-4-yl]imidazolidine-2,4-dione
• IUPAC传统名: 5-(pyridin-2-yl)-5-[1-(2H-1,2,4-triazole-3-carbonyl)piperidin-4-yl]imidazolidine-2,4-dione
• 别名: 5-pyridin-2-yl-5-[1-(1H-1,2,4-triazol-5-ylcarbonyl)piperidin-4-yl]imidazolidine-2,4-dione

理论计算性质

JChem

• Acid pKa: 6.1669316
• 质子受体: 6
• 质子供体: 3
• LogD (pH = 5.5): -0.794966
• LogD (pH = 7.4): -1.8151407
• Log P: -0.70597035
• 摩尔折射率: 90.3893 cm^3
• 极化性: 33.64282 Å^3
• 极化表面积: 132.97 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 3
• Log P: -1.6
• LOG S: -1.74
• 极化表面积: 132.97 Å^2
• 可自由旋转的化学键: 3