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

• ChemBase编号: 847946
• 分子式: C14H16N6O2
• 平均质量: 300.31584
• 单一同位素质量: 300.13347378
• SMILES: c1(n(nc(n1)C(C)C)c1ncccc1)CN1C(=O)NCC1=O
• Canonical SMILES: CC(c1nc(n(n1)c1ccccn1)CN1C(=O)CNC1=O)C
• InChI: InChI=1S/C14H16N6O2/c1-9(2)13-17-11(8-19-12(21)7-16-14(19)22)20(18-13)10-5-3-4-6-15-10/h3-6,9H,7-8H2,1-2H3,(H,16,22)
• InChIKey: VDGJYAGGWZUQCT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{[3-(propan-2-yl)-1-(pyridin-2-yl)-1H-1,2,4-triazol-5-yl]methyl}imidazolidine-2,4-dione
• IUPAC传统名: 3-{[5-isopropyl-2-(pyridin-2-yl)-1,2,4-triazol-3-yl]methyl}imidazolidine-2,4-dione
• 别名: 3-[(3-isopropyl-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: 11.814391
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.2809451
• LogD (pH = 7.4): 1.2809633
• Log P: 1.2809803
• 摩尔折射率: 79.4006 cm^3
• 极化性: 29.53035 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: -0.14
• LOG S: -2.58
• 极化表面积: 93.01 Å^2
• 可自由旋转的化学键: 4