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

• ChemBase编号: 575018
• 分子式: C19H21N5O
• 平均质量: 335.40294
• 单一同位素质量: 335.17461032
• SMILES: c12c(n[nH]c1c1ccccc1)NC(=O)CC2CCn1nc(cc1C)C
• Canonical SMILES: O=C1CC(CCn2nc(cc2C)C)c2c(N1)n[nH]c2c1ccccc1
• InChI: InChI=1S/C19H21N5O/c1-12-10-13(2)24(23-12)9-8-15-11-16(25)20-19-17(15)18(21-22-19)14-6-4-3-5-7-14/h3-7,10,15H,8-9,11H2,1-2H3,(H2,20,21,22,25)
• InChIKey: UWZZHSSZCVACAV-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.33022
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.5249357
• LogD (pH = 7.4): 2.5279226
• Log P: 2.5280104
• 摩尔折射率: 110.7201 cm^3
• 极化性: 37.600666 Å^3
• 极化表面积: 75.6 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: 3
• 质子供体: 2
• Log P: 2.67
• LOG S: -3.92
• 极化表面积: 75.6 Å^2
• 可自由旋转的化学键: 4