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

• ChemBase编号: 820311
• 分子式: C20H23N5O
• 平均质量: 349.42952
• 单一同位素质量: 349.19026038
• SMILES: c12c(C(c3c(c4c(ccc(c4)C)C)n[nH]c3)CC(=O)N1)c([nH]n2)CCC
• Canonical SMILES: CCCc1[nH]nc2c1C(CC(=O)N2)c1c[nH]nc1c1cc(C)ccc1C
• InChI: InChI=1S/C20H23N5O/c1-4-5-16-18-14(9-17(26)22-20(18)25-23-16)15-10-21-24-19(15)13-8-11(2)6-7-12(13)3/h6-8,10,14H,4-5,9H2,1-3H3,(H,21,24)(H2,22,23,25,26)
• InChIKey: WLYZNCBYAAEWFV-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.51148
• 质子受体: 3
• 质子供体: 3
• LogD (pH = 5.5): 4.3666778
• LogD (pH = 7.4): 4.366804
• Log P: 4.3668385
• 摩尔折射率: 105.6391 cm^3
• 极化性: 39.451958 Å^3
• 极化表面积: 86.46 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: 3
• Log P: 3.43
• LOG S: -4.67
• 极化表面积: 86.46 Å^2
• 可自由旋转的化学键: 4