6-{3-phenyl-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-5-carbonyl}quinoxaline

• ChemBase编号: 539351
• 分子式: C21H17N5O
• 平均质量: 355.39258
• 单一同位素质量: 355.14331019
• SMILES: c12c(n[nH]c2CCN(C1)C(=O)c1cc2nccnc2cc1)c1ccccc1
• Canonical SMILES: O=C(c1ccc2c(c1)nccn2)N1CCc2c(C1)c(n[nH]2)c1ccccc1
• InChI: InChI=1S/C21H17N5O/c27-21(15-6-7-18-19(12-15)23-10-9-22-18)26-11-8-17-16(13-26)20(25-24-17)14-4-2-1-3-5-14/h1-7,9-10,12H,8,11,13H2,(H,24,25)
• InChIKey: PWFFOTREMBSVNK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-{3-phenyl-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-5-carbonyl}quinoxaline
• IUPAC传统名: 6-{3-phenyl-1H,4H,6H,7H-pyrazolo[4,3-c]pyridine-5-carbonyl}quinoxaline
• 别名: 6-[(3-phenyl-1,4,6,7-tetrahydro-5H-pyrazolo[4,3-c]pyridin-5-yl)carbonyl]quinoxaline

理论计算性质

JChem

• Acid pKa: 14.066698
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.3898814
• LogD (pH = 7.4): 2.3899903
• Log P: 2.3899918
• 摩尔折射率: 102.6839 cm^3
• 极化性: 41.069714 Å^3
• 极化表面积: 74.77 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.48
• LOG S: -4.87
• 极化表面积: 74.77 Å^2
• 可自由旋转的化学键: 2