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

• ChemBase编号: 794847
• 分子式: C16H18N6OS
• 平均质量: 342.41872
• 单一同位素质量: 342.12628023
• SMILES: n1c([nH]nc1C)SCCNC(=O)c1cc2nc(c(nc2cc1)C)C
• Canonical SMILES: Cc1n[nH]c(n1)SCCNC(=O)c1ccc2c(c1)nc(c(n2)C)C
• InChI: InChI=1S/C16H18N6OS/c1-9-10(2)19-14-8-12(4-5-13(14)18-9)15(23)17-6-7-24-16-20-11(3)21-22-16/h4-5,8H,6-7H2,1-3H3,(H,17,23)(H,20,21,22)
• InChIKey: RXPQFLUNGTVKGU-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 8.3575735
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 1.7506318
• LogD (pH = 7.4): 1.7072266
• Log P: 1.7513088
• 摩尔折射率: 94.6188 cm^3
• 极化性: 36.452084 Å^3
• 极化表面积: 96.45 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: 5
• 质子供体: 2
• Log P: 1.55
• LOG S: -3.02
• 极化表面积: 96.45 Å^2
• 可自由旋转的化学键: 5