2-[5-oxo-4-phenyl-3-(piperidin-3-yl)-4,5-dihydro-1H-1,2,4-triazol-1-yl]-N-(pyrazin-2-yl)acetamide

• ChemBase编号: 571219
• 分子式: C19H21N7O2
• 平均质量: 379.41574
• 单一同位素质量: 379.17567295
• SMILES: n1(c(nn(c1=O)CC(=O)Nc1nccnc1)C1CNCCC1)c1ccccc1
• Canonical SMILES: O=C(Cn1nc(n(c1=O)c1ccccc1)C1CCCNC1)Nc1cnccn1
• InChI: InChI=1S/C19H21N7O2/c27-17(23-16-12-21-9-10-22-16)13-25-19(28)26(15-6-2-1-3-7-15)18(24-25)14-5-4-8-20-11-14/h1-3,6-7,9-10,12,14,20H,4-5,8,11,13H2,(H,22,23,27)
• InChIKey: GQRSGFQWNQEJGH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[5-oxo-4-phenyl-3-(piperidin-3-yl)-4,5-dihydro-1H-1,2,4-triazol-1-yl]-N-(pyrazin-2-yl)acetamide
• IUPAC传统名: 2-[5-oxo-4-phenyl-3-(piperidin-3-yl)-1,2,4-triazol-1-yl]-N-(pyrazin-2-yl)acetamide
• 别名: 2-(5-oxo-4-phenyl-3-piperidin-3-yl-4,5-dihydro-1H-1,2,4-triazol-1-yl)-N-pyrazin-2-ylacetamide

理论计算性质

JChem

• Acid pKa: 11.072475
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -2.2591343
• LogD (pH = 7.4): -1.0075516
• Log P: 0.8763354
• 摩尔折射率: 103.3758 cm^3
• 极化性: 39.060555 Å^3
• 极化表面积: 102.82 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 2
• Log P: 0.03
• LOG S: -3.3
• 极化表面积: 106.73 Å^2
• 可自由旋转的化学键: 5