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

• ChemBase编号: 570232
• 分子式: C16H21N5O3
• 平均质量: 331.36964
• 单一同位素质量: 331.16443956
• SMILES: c12c([nH]n(c1=O)CCO)CN(C(=O)c1cnc(N(C)C)cc1)CC2
• Canonical SMILES: OCCn1[nH]c2c(c1=O)CCN(C2)C(=O)c1ccc(nc1)N(C)C
• InChI: InChI=1S/C16H21N5O3/c1-19(2)14-4-3-11(9-17-14)15(23)20-6-5-12-13(10-20)18-21(7-8-22)16(12)24/h3-4,9,18,22H,5-8,10H2,1-2H3
• InChIKey: OZJRGIJITXMVRG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-[6-(dimethylamino)pyridine-3-carbonyl]-2-(2-hydroxyethyl)-1H,2H,3H,4H,5H,6H,7H-pyrazolo[3,4-c]pyridin-3-one
• IUPAC传统名: 6-[6-(dimethylamino)pyridine-3-carbonyl]-2-(2-hydroxyethyl)-1H,4H,5H,7H-pyrazolo[3,4-c]pyridin-3-one
• 别名: 6-{[6-(dimethylamino)pyridin-3-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): -1.0215454
• LogD (pH = 7.4): -0.9228581
• Log P: -0.92143077
• 摩尔折射率: 102.0726 cm^3
• 极化性: 33.15581 Å^3
• 极化表面积: 89.01 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: -0.42
• LOG S: -2.57
• 极化表面积: 94.46 Å^2
• 可自由旋转的化学键: 4