3-methyl-1-(3-methylbutyl)-4-(quinolin-4-yl)-1H,4H,5H,6H,7H-pyrazolo[3,4-b]pyridin-6-one

• ChemBase编号: 416119
• 分子式: C21H24N4O
• 平均质量: 348.44146
• 单一同位素质量: 348.19501141
• SMILES: c12c(c(nn1CCC(C)C)C)C(c1c3c(ncc1)cccc3)CC(=O)N2
• Canonical SMILES: CC(CCn1nc(c2c1NC(=O)CC2c1ccnc2c1cccc2)C)C
• InChI: InChI=1S/C21H24N4O/c1-13(2)9-11-25-21-20(14(3)24-25)17(12-19(26)23-21)15-8-10-22-18-7-5-4-6-16(15)18/h4-8,10,13,17H,9,11-12H2,1-3H3,(H,23,26)
• InChIKey: YPRNHXYOBWJXMQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-methyl-1-(3-methylbutyl)-4-(quinolin-4-yl)-1H,4H,5H,6H,7H-pyrazolo[3,4-b]pyridin-6-one
• IUPAC传统名: 3-methyl-1-(3-methylbutyl)-4-(quinolin-4-yl)-4H,5H,7H-pyrazolo[3,4-b]pyridin-6-one
• 别名: 3-methyl-1-(3-methylbutyl)-4-quinolin-4-yl-1,4,5,7-tetrahydro-6H-pyrazolo[3,4-b]pyridin-6-one

理论计算性质

JChem

• Acid pKa: 13.252249
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.3211474
• LogD (pH = 7.4): 3.3540974
• Log P: 3.3545358
• 摩尔折射率: 113.9212 cm^3
• 极化性: 40.239605 Å^3
• 极化表面积: 59.81 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: 3.29
• LOG S: -4.55
• 极化表面积: 59.81 Å^2
• 可自由旋转的化学键: 4