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

• ChemBase编号: 494960
• 分子式: C19H22N6O
• 平均质量: 350.41758
• 单一同位素质量: 350.18550935
• SMILES: c12c(c(nn1C)c1cnccc1)C(CC(=O)N2)CCn1nc(cc1C)C
• Canonical SMILES: O=C1CC(CCn2nc(cc2C)C)c2c(N1)n(C)nc2c1cccnc1
• InChI: InChI=1S/C19H22N6O/c1-12-9-13(2)25(22-12)8-6-14-10-16(26)21-19-17(14)18(23-24(19)3)15-5-4-7-20-11-15/h4-5,7,9,11,14H,6,8,10H2,1-3H3,(H,21,26)
• InChIKey: YHYYMLSOUVJHOD-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-3-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-3-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-3-yl-1,4,5,7-tetrahydro-6H-pyrazolo[3,4-b]pyridin-6-one

理论计算性质

JChem

• Acid pKa: 13.239857
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.374188
• LogD (pH = 7.4): 1.3944324
• Log P: 1.3946967
• 摩尔折射率: 122.4695 cm^3
• 极化性: 38.471436 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: 1.0
• LOG S: -2.61
• 极化表面积: 77.63 Å^2
• 可自由旋转的化学键: 4