N-[1-(5-oxo-4,5-dihydro-1H-1,2,4-triazol-3-yl)ethyl]quinoxaline-2-carboxamide

• ChemBase编号: 639859
• 分子式: C13H12N6O2
• 平均质量: 284.27338
• 单一同位素质量: 284.10217365
• SMILES: [nH]1c(n[nH]c1=O)C(NC(=O)c1nc2c(nc1)cccc2)C
• Canonical SMILES: O=C(c1cnc2c(n1)cccc2)NC(c1n[nH]c(=O)[nH]1)C
• InChI: InChI=1S/C13H12N6O2/c1-7(11-17-13(21)19-18-11)15-12(20)10-6-14-8-4-2-3-5-9(8)16-10/h2-7H,1H3,(H,15,20)(H2,17,18,19,21)
• InChIKey: HYPOQZULFRRJAG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[1-(5-oxo-4,5-dihydro-1H-1,2,4-triazol-3-yl)ethyl]quinoxaline-2-carboxamide
• IUPAC传统名: N-[1-(5-oxo-1,4-dihydro-1,2,4-triazol-3-yl)ethyl]quinoxaline-2-carboxamide
• 别名: N-[1-(5-oxo-4,5-dihydro-1H-1,2,4-triazol-3-yl)ethyl]quinoxaline-2-carboxamide

理论计算性质

JChem

• Acid pKa: 8.382425
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): 0.46895126
• LogD (pH = 7.4): 0.42984655
• Log P: 0.46947992
• 摩尔折射率: 72.1539 cm^3
• 极化性: 28.636055 Å^3
• 极化表面积: 108.37 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: 5
• 质子供体: 3
• Log P: -0.5
• LOG S: -2.16
• 极化表面积: 116.42 Å^2
• 可自由旋转的化学键: 3