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

• ChemBase编号: 594984
• 分子式: C22H20N6O
• 平均质量: 384.4338
• 单一同位素质量: 384.16985929
• SMILES: c12c(n(nc1c1ncccc1)C)NC(=O)CC2c1cn(nc1)c1cc(ccc1)C
• Canonical SMILES: O=C1CC(c2cnn(c2)c2cccc(c2)C)c2c(N1)n(C)nc2c1ccccn1
• InChI: InChI=1S/C22H20N6O/c1-14-6-5-7-16(10-14)28-13-15(12-24-28)17-11-19(29)25-22-20(17)21(26-27(22)2)18-8-3-4-9-23-18/h3-10,12-13,17H,11H2,1-2H3,(H,25,29)
• InChIKey: NEASESGQOWDLFJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-methyl-4-[1-(3-methylphenyl)-1H-pyrazol-4-yl]-3-(pyridin-2-yl)-1H,4H,5H,6H,7H-pyrazolo[3,4-b]pyridin-6-one
• IUPAC传统名: 1-methyl-4-[1-(3-methylphenyl)pyrazol-4-yl]-3-(pyridin-2-yl)-4H,5H,7H-pyrazolo[3,4-b]pyridin-6-one
• 别名: 1-methyl-4-[1-(3-methylphenyl)-1H-pyrazol-4-yl]-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: 13.161978
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.255036
• LogD (pH = 7.4): 3.2550852
• Log P: 3.2550864
• 摩尔折射率: 122.6244 cm^3
• 极化性: 43.396397 Å^3
• 极化表面积: 77.63 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: 2.7
• LOG S: -4.31
• 极化表面积: 77.63 Å^2
• 可自由旋转的化学键: 3