2,3-dimethyl-6-{2H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-5-carbonyl}quinoxaline

• ChemBase编号: 575773
• 分子式: C17H17N5O
• 平均质量: 307.34978
• 单一同位素质量: 307.14331019
• SMILES: N1(C(=O)c2cc3nc(c(nc3cc2)C)C)Cc2c(n[nH]c2)CC1
• Canonical SMILES: O=C(c1ccc2c(c1)nc(c(n2)C)C)N1CCc2c(C1)c[nH]n2
• InChI: InChI=1S/C17H17N5O/c1-10-11(2)20-16-7-12(3-4-15(16)19-10)17(23)22-6-5-14-13(9-22)8-18-21-14/h3-4,7-8H,5-6,9H2,1-2H3,(H,18,21)
• InChIKey: KMRLLJRIWCDHHE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2,3-dimethyl-6-{2H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-5-carbonyl}quinoxaline
• IUPAC传统名: 2,3-dimethyl-6-{2H,4H,6H,7H-pyrazolo[4,3-c]pyridine-5-carbonyl}quinoxaline
• 别名: 2,3-dimethyl-6-(2,4,6,7-tetrahydro-5H-pyrazolo[4,3-c]pyridin-5-ylcarbonyl)quinoxaline

理论计算性质

JChem

• Acid pKa: 13.643558
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.9580503
• LogD (pH = 7.4): 0.9581783
• Log P: 0.9581802
• 摩尔折射率: 86.537 cm^3
• 极化性: 33.605938 Å^3
• 极化表面积: 74.77 Å^2
• 可自由旋转的化学键: 1
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 0.47
• LOG S: -1.84
• 极化表面积: 74.77 Å^2
• 可自由旋转的化学键: 1