1,3-dimethyl-4-(pyridin-2-yl)-1H,4H,5H,6H,7H-pyrazolo[3,4-b]pyridin-6-one

• ChemBase编号: 662132
• 分子式: C13H14N4O
• 平均质量: 242.27646
• 单一同位素质量: 242.11676109
• SMILES: c12c(c(nn1C)C)C(CC(=O)N2)c1ncccc1
• Canonical SMILES: O=C1CC(c2ccccn2)c2c(N1)n(C)nc2C
• InChI: InChI=1S/C13H14N4O/c1-8-12-9(10-5-3-4-6-14-10)7-11(18)15-13(12)17(2)16-8/h3-6,9H,7H2,1-2H3,(H,15,18)
• InChIKey: FRXVHBIONNRPBP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1,3-dimethyl-4-(pyridin-2-yl)-1H,4H,5H,6H,7H-pyrazolo[3,4-b]pyridin-6-one
• IUPAC传统名: 1,3-dimethyl-4-(pyridin-2-yl)-4H,5H,7H-pyrazolo[3,4-b]pyridin-6-one
• 别名: 1,3-dimethyl-4-pyridin-2-yl-1,4,5,7-tetrahydro-6H-pyrazolo[3,4-b]pyridin-6-one

理论计算性质

JChem

• Acid pKa: 13.263692
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.4818701
• LogD (pH = 7.4): 0.49796414
• Log P: 0.49817386
• 摩尔折射率: 79.0229 cm^3
• 极化性: 25.353458 Å^3
• 极化表面积: 59.81 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: 3
• 质子供体: 1
• Log P: 0.15
• LOG S: -1.1
• 极化表面积: 59.81 Å^2
• 可自由旋转的化学键: 1