2,3-dimethyl-N-[1-(5-methyl-1H-1,2,4-triazol-3-yl)ethyl]quinoxaline-6-carboxamide

• ChemBase编号: 528596
• 分子式: C16H18N6O
• 平均质量: 310.35372
• 单一同位素质量: 310.15420923
• SMILES: c1(nc([nH]n1)C)C(NC(=O)c1cc2nc(c(nc2cc1)C)C)C
• Canonical SMILES: Cc1[nH]nc(n1)C(NC(=O)c1ccc2c(c1)nc(c(n2)C)C)C
• InChI: InChI=1S/C16H18N6O/c1-8-9(2)18-14-7-12(5-6-13(14)17-8)16(23)19-10(3)15-20-11(4)21-22-15/h5-7,10H,1-4H3,(H,19,23)(H,20,21,22)
• InChIKey: DASKTSKWLBLZMV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2,3-dimethyl-N-[1-(5-methyl-1H-1,2,4-triazol-3-yl)ethyl]quinoxaline-6-carboxamide
• IUPAC传统名: 2,3-dimethyl-N-[1-(5-methyl-1H-1,2,4-triazol-3-yl)ethyl]quinoxaline-6-carboxamide
• 别名: 2,3-dimethyl-N-[1-(5-methyl-1H-1,2,4-triazol-3-yl)ethyl]-6-quinoxalinecarboxamide

理论计算性质

JChem

• Acid pKa: 9.027063
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 1.2880778
• LogD (pH = 7.4): 1.2787216
• Log P: 1.288569
• 摩尔折射率: 86.5279 cm^3
• 极化性: 33.378517 Å^3
• 极化表面积: 96.45 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: 2
• Log P: 0.7
• LOG S: -2.06
• 极化表面积: 96.45 Å^2
• 可自由旋转的化学键: 3