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

• ChemBase编号: 610013
• 分子式: C19H20N4O
• 平均质量: 320.3883
• 单一同位素质量: 320.16371128
• SMILES: c12c(NC(=O)CC2c2c3c(ncc2)cccc3)[nH]nc1C(C)(C)C
• Canonical SMILES: O=C1CC(c2c(N1)[nH]nc2C(C)(C)C)c1ccnc2c1cccc2
• InChI: InChI=1S/C19H20N4O/c1-19(2,3)17-16-13(10-15(24)21-18(16)23-22-17)11-8-9-20-14-7-5-4-6-12(11)14/h4-9,13H,10H2,1-3H3,(H2,21,22,23,24)
• InChIKey: SUZQYSKCANJJSX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-tert-butyl-4-(quinolin-4-yl)-1H,4H,5H,6H,7H-pyrazolo[3,4-b]pyridin-6-one
• IUPAC传统名: 3-tert-butyl-4-(quinolin-4-yl)-1H,4H,5H,7H-pyrazolo[3,4-b]pyridin-6-one
• 别名: 3-tert-butyl-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: 11.324946
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 3.38622
• LogD (pH = 7.4): 3.4189916
• Log P: 3.4194782
• 摩尔折射率: 93.9854 cm^3
• 极化性: 36.631218 Å^3
• 极化表面积: 70.67 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 3.22
• LOG S: -4.29
• 极化表面积: 70.67 Å^2
• 可自由旋转的化学键: 2