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

• ChemBase编号: 610659
• 分子式: C13H12N6O
• 平均质量: 268.27398
• 单一同位素质量: 268.10725903
• SMILES: c1(nc2c(nc1)cccc2)C(=O)NCc1nnc([nH]1)C
• Canonical SMILES: O=C(c1cnc2c(n1)cccc2)NCc1nnc([nH]1)C
• InChI: InChI=1S/C13H12N6O/c1-8-16-12(19-18-8)7-15-13(20)11-6-14-9-4-2-3-5-10(9)17-11/h2-6H,7H2,1H3,(H,15,20)(H,16,18,19)
• InChIKey: OPCKAOBEXSAQAG-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

Provided by Chembridge

• 极化表面积: 96.45 Å^2
• 可自由旋转的化学键: 3
• 质子受体: 5
• 质子供体: 2
• Log P: 0.32
• LOG S: -3.43

JChem

• 可自由旋转的化学键: 3
• 里宾斯基五规则: true
• Acid pKa: 10.328054
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.39968485
• LogD (pH = 7.4): -0.3994317
• Log P: -0.39897233
• 摩尔折射率: 72.6048 cm^3
• 极化性: 28.03465 Å^3
• 极化表面积: 96.45 Å^2