3-oxo-N-{2-[3-(pyridin-3-yl)-1H-1,2,4-triazol-5-yl]ethyl}-1,2,3,4-tetrahydroquinoxaline-6-carboxamide

• ChemBase编号: 435372
• 分子式: C18H17N7O2
• 平均质量: 363.37328
• 单一同位素质量: 363.14437282
• SMILES: n1c(n[nH]c1CCNC(=O)c1cc2NC(=O)CNc2cc1)c1cnccc1
• Canonical SMILES: O=C1CNc2c(N1)cc(cc2)C(=O)NCCc1[nH]nc(n1)c1cccnc1
• InChI: InChI=1S/C18H17N7O2/c26-16-10-21-13-4-3-11(8-14(13)22-16)18(27)20-7-5-15-23-17(25-24-15)12-2-1-6-19-9-12/h1-4,6,8-9,21H,5,7,10H2,(H,20,27)(H,22,26)(H,23,24,25)
• InChIKey: UHIOWDQAOCIMHJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-oxo-N-{2-[3-(pyridin-3-yl)-1H-1,2,4-triazol-5-yl]ethyl}-1,2,3,4-tetrahydroquinoxaline-6-carboxamide
• IUPAC传统名: 3-oxo-N-{2-[5-(pyridin-3-yl)-2H-1,2,4-triazol-3-yl]ethyl}-2,4-dihydro-1H-quinoxaline-6-carboxamide
• 别名: 3-oxo-N-[2-(3-pyridin-3-yl-1H-1,2,4-triazol-5-yl)ethyl]-1,2,3,4-tetrahydroquinoxaline-6-carboxamide

理论计算性质

JChem

• Acid pKa: 7.985341
• 质子受体: 6
• 质子供体: 4
• LogD (pH = 5.5): 0.44990557
• LogD (pH = 7.4): 0.36086786
• Log P: 0.45810398
• 摩尔折射率: 113.2855 cm^3
• 极化性: 37.063435 Å^3
• 极化表面积: 124.69 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: 4
• Log P: 0.47
• LOG S: -2.25
• 极化表面积: 124.69 Å^2
• 可自由旋转的化学键: 5