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

• ChemBase编号: 830298
• 分子式: C21H23N5O
• 平均质量: 361.44022
• 单一同位素质量: 361.19026038
• SMILES: c12n(nc(c1C(c1c(nn(c1)CC=C)C)CC(=O)N2)C)c1c(C)cccc1
• Canonical SMILES: C=CCn1nc(c(c1)C1CC(=O)Nc2c1c(C)nn2c1ccccc1C)C
• InChI: InChI=1S/C21H23N5O/c1-5-10-25-12-17(14(3)23-25)16-11-19(27)22-21-20(16)15(4)24-26(21)18-9-7-6-8-13(18)2/h5-9,12,16H,1,10-11H2,2-4H3,(H,22,27)
• InChIKey: BQJGJHJMYDFXSW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-methyl-4-[3-methyl-1-(prop-2-en-1-yl)-1H-pyrazol-4-yl]-1-(2-methylphenyl)-1H,4H,5H,6H,7H-pyrazolo[3,4-b]pyridin-6-one
• IUPAC传统名: 3-methyl-4-[3-methyl-1-(prop-2-en-1-yl)pyrazol-4-yl]-1-(2-methylphenyl)-4H,5H,7H-pyrazolo[3,4-b]pyridin-6-one
• 别名: 4-(1-allyl-3-methyl-1H-pyrazol-4-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: 12.953841
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.0469754
• LogD (pH = 7.4): 3.0478113
• Log P: 3.047823
• 摩尔折射率: 118.7348 cm^3
• 极化性: 40.36621 Å^3
• 极化表面积: 64.74 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: 1
• Log P: 2.96
• LOG S: -4.36
• 极化表面积: 64.74 Å^2
• 可自由旋转的化学键: 4