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

• ChemBase编号: 578114
• 分子式: C14H14N6O2
• 平均质量: 298.29996
• 单一同位素质量: 298.11782372
• SMILES: n1(c(nc(n1)C1CC1)CC1C(=O)NC(=O)N1)c1ncccc1
• Canonical SMILES: O=C1NC(=O)C(N1)Cc1nc(nn1c1ccccn1)C1CC1
• InChI: InChI=1S/C14H14N6O2/c21-13-9(16-14(22)18-13)7-11-17-12(8-4-5-8)19-20(11)10-3-1-2-6-15-10/h1-3,6,8-9H,4-5,7H2,(H2,16,18,21,22)
• InChIKey: YZYXVZPLGSLTAV-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.625183
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.940375
• LogD (pH = 7.4): 0.9378948
• Log P: 0.94045126
• 摩尔折射率: 77.1464 cm^3
• 极化性: 28.820057 Å^3
• 极化表面积: 101.8 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: 2
• Log P: -1.11
• LOG S: -1.74
• 极化表面积: 101.8 Å^2
• 可自由旋转的化学键: 4