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

• ChemBase编号: 793230
• 分子式: C19H21N5O
• 平均质量: 335.40294
• 单一同位素质量: 335.17461032
• SMILES: c12c(cnn1c1ccccc1)C(CC(=O)N2)CCn1nc(cc1C)C
• Canonical SMILES: O=C1CC(CCn2nc(cc2C)C)c2c(N1)n(nc2)c1ccccc1
• InChI: InChI=1S/C19H21N5O/c1-13-10-14(2)23(22-13)9-8-15-11-18(25)21-19-17(15)12-20-24(19)16-6-4-3-5-7-16/h3-7,10,12,15H,8-9,11H2,1-2H3,(H,21,25)
• InChIKey: PATUTEQXZQJNEV-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.995351
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.2341666
• LogD (pH = 7.4): 2.237212
• Log P: 2.237252
• 摩尔折射率: 109.3205 cm^3
• 极化性: 36.92404 Å^3
• 极化表面积: 64.74 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: 1
• Log P: 2.15
• LOG S: -3.48
• 极化表面积: 64.74 Å^2
• 可自由旋转的化学键: 4