3-methyl-1-(2-methylphenyl)-4-[3-(propan-2-yl)-1,2-oxazol-5-yl]-1H,4H,5H,6H,7H-pyrazolo[3,4-b]pyridin-6-one

• ChemBase编号: 316686
• 分子式: C20H22N4O2
• 平均质量: 350.41428
• 单一同位素质量: 350.17427596
• SMILES: c12n(nc(c1C(c1cc(no1)C(C)C)CC(=O)N2)C)c1c(C)cccc1
• Canonical SMILES: O=C1CC(c2onc(c2)C(C)C)c2c(N1)n(nc2C)c1ccccc1C
• InChI: InChI=1S/C20H22N4O2/c1-11(2)15-10-17(26-23-15)14-9-18(25)21-20-19(14)13(4)22-24(20)16-8-6-5-7-12(16)3/h5-8,10-11,14H,9H2,1-4H3,(H,21,25)
• InChIKey: ZYBKISHIRMWHOV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-methyl-1-(2-methylphenyl)-4-[3-(propan-2-yl)-1,2-oxazol-5-yl]-1H,4H,5H,6H,7H-pyrazolo[3,4-b]pyridin-6-one
• IUPAC传统名: 4-(3-isopropyl-1,2-oxazol-5-yl)-3-methyl-1-(2-methylphenyl)-4H,5H,7H-pyrazolo[3,4-b]pyridin-6-one
• 别名: 4-(3-isopropylisoxazol-5-yl)-3-methyl-1-(2-methylphenyl)-1,4,5,7-tetrahydro-6H-pyrazolo[3,4-b]pyridin-6-one

理论计算性质

JChem

• Acid pKa: 12.940587
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.3386412
• LogD (pH = 7.4): 3.3388245
• Log P: 3.338828
• 摩尔折射率: 101.2666 cm^3
• 极化性: 37.939224 Å^3
• 极化表面积: 72.95 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 3.03
• LOG S: -4.34
• 极化表面积: 72.95 Å^2
• 可自由旋转的化学键: 3