3-methyl-2-propyl-4-(quinolin-8-yl)-2H,4H,5H,6H,7H-pyrazolo[3,4-b]pyridin-6-one

• ChemBase编号: 765953
• 分子式: C19H20N4O
• 平均质量: 320.3883
• 单一同位素质量: 320.16371128
• SMILES: c12c(nn(c2C)CCC)NC(=O)CC1c1c2ncccc2ccc1
• Canonical SMILES: CCCn1nc2c(c1C)C(CC(=O)N2)c1cccc2c1nccc2
• InChI: InChI=1S/C19H20N4O/c1-3-10-23-12(2)17-15(11-16(24)21-19(17)22-23)14-8-4-6-13-7-5-9-20-18(13)14/h4-9,15H,3,10-11H2,1-2H3,(H,21,22,24)
• InChIKey: OCTYRNFLDHTEIF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-methyl-2-propyl-4-(quinolin-8-yl)-2H,4H,5H,6H,7H-pyrazolo[3,4-b]pyridin-6-one
• IUPAC传统名: 3-methyl-2-propyl-4-(quinolin-8-yl)-4H,5H,7H-pyrazolo[3,4-b]pyridin-6-one
• 别名: 3-methyl-2-propyl-4-quinolin-8-yl-2,4,5,7-tetrahydro-6H-pyrazolo[3,4-b]pyridin-6-one

理论计算性质

Provided by Chembridge

• 极化表面积: 59.81 Å^2
• 可自由旋转的化学键: 3
• 质子受体: 3
• 质子供体: 1
• Log P: 2.59
• LOG S: -4.49

JChem

• 可自由旋转的化学键: 3
• 里宾斯基五规则: true
• Acid pKa: 11.504703
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.176135
• LogD (pH = 7.4): 3.196013
• Log P: 3.1963058
• 摩尔折射率: 106.39 cm^3
• 极化性: 36.551067 Å^3
• 极化表面积: 59.81 Å^2