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

• ChemBase编号: 537964
• 分子式: C19H22N6O
• 平均质量: 350.41758
• 单一同位素质量: 350.18550935
• SMILES: c12c(c(nn1C)c1ncccc1)C(CC(=O)N2)CCn1nc(cc1C)C
• Canonical SMILES: O=C1CC(CCn2nc(cc2C)C)c2c(N1)n(C)nc2c1ccccn1
• InChI: InChI=1S/C19H22N6O/c1-12-10-13(2)25(22-12)9-7-14-11-16(26)21-19-17(14)18(23-24(19)3)15-6-4-5-8-20-15/h4-6,8,10,14H,7,9,11H2,1-3H3,(H,21,26)
• InChIKey: DTRKUQWNXQGEAT-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-methyl-3-(pyridin-2-yl)-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-methyl-3-(pyridin-2-yl)-4H,5H,7H-pyrazolo[3,4-b]pyridin-6-one
• 别名: 4-[2-(3,5-dimethyl-1H-pyrazol-1-yl)ethyl]-1-methyl-3-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: 13.207618
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.7774704
• LogD (pH = 7.4): 1.7805076
• Log P: 1.7805471
• 摩尔折射率: 122.0975 cm^3
• 极化性: 38.47762 Å^3
• 极化表面积: 77.63 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: 1
• Log P: 1.21
• LOG S: -2.79
• 极化表面积: 77.63 Å^2
• 可自由旋转的化学键: 4