6-(2,3-dimethylquinoxaline-6-carbonyl)-2-(2-hydroxyethyl)-1H,2H,3H,4H,5H,6H,7H-pyrazolo[3,4-c]pyridin-3-one

• ChemBase编号: 718358
• 分子式: C19H21N5O3
• 平均质量: 367.40174
• 单一同位素质量: 367.16443956
• SMILES: c12c([nH]n(c1=O)CCO)CN(C(=O)c1cc3nc(c(nc3cc1)C)C)CC2
• Canonical SMILES: OCCn1[nH]c2c(c1=O)CCN(C2)C(=O)c1ccc2c(c1)nc(c(n2)C)C
• InChI: InChI=1S/C19H21N5O3/c1-11-12(2)21-16-9-13(3-4-15(16)20-11)18(26)23-6-5-14-17(10-23)22-24(7-8-25)19(14)27/h3-4,9,22,25H,5-8,10H2,1-2H3
• InChIKey: RHDAOCPVXVAHRR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-(2,3-dimethylquinoxaline-6-carbonyl)-2-(2-hydroxyethyl)-1H,2H,3H,4H,5H,6H,7H-pyrazolo[3,4-c]pyridin-3-one
• IUPAC传统名: 6-(2,3-dimethylquinoxaline-6-carbonyl)-2-(2-hydroxyethyl)-1H,4H,5H,7H-pyrazolo[3,4-c]pyridin-3-one
• 别名: 6-[(2,3-dimethylquinoxalin-6-yl)carbonyl]-2-(2-hydroxyethyl)-1,2,4,5,6,7-hexahydro-3H-pyrazolo[3,4-c]pyridin-3-one

理论计算性质

JChem

• Acid pKa: 15.523904
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -0.8177625
• LogD (pH = 7.4): -0.8176878
• Log P: -0.81768686
• 摩尔折射率: 110.0628 cm^3
• 极化性: 38.428642 Å^3
• 极化表面积: 98.66 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: -0.2
• LOG S: -3.02
• 极化表面积: 104.11 Å^2
• 可自由旋转的化学键: 3