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

• ChemBase编号: 827759
• 分子式: C20H20N6O2
• 平均质量: 376.4118
• 单一同位素质量: 376.16477391
• SMILES: c1(n(nc(n1)C(C)C)c1ncccc1)c1c(N2C(=O)NC(=O)CC2)cccc1
• Canonical SMILES: O=C1CCN(C(=O)N1)c1ccccc1c1nc(nn1c1ccccn1)C(C)C
• InChI: InChI=1S/C20H20N6O2/c1-13(2)18-23-19(26(24-18)16-9-5-6-11-21-16)14-7-3-4-8-15(14)25-12-10-17(27)22-20(25)28/h3-9,11,13H,10,12H2,1-2H3,(H,22,27,28)
• InChIKey: YFEGYYHXKNAXBB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{2-[3-(propan-2-yl)-1-(pyridin-2-yl)-1H-1,2,4-triazol-5-yl]phenyl}-1,3-diazinane-2,4-dione
• IUPAC传统名: 1-{2-[5-isopropyl-2-(pyridin-2-yl)-1,2,4-triazol-3-yl]phenyl}-1,3-diazinane-2,4-dione
• 别名: 1-[2-(3-isopropyl-1-pyridin-2-yl-1H-1,2,4-triazol-5-yl)phenyl]dihydropyrimidine-2,4(1H,3H)-dione

理论计算性质

JChem

• Acid pKa: 11.124272
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 3.2823923
• LogD (pH = 7.4): 3.2823706
• Log P: 3.2824526
• 摩尔折射率: 115.0396 cm^3
• 极化性: 39.721283 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: 0.67
• LOG S: -2.52
• 极化表面积: 93.01 Å^2
• 可自由旋转的化学键: 4