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

• ChemBase编号: 667686
• 分子式: C19H18N4O
• 平均质量: 318.37242
• 单一同位素质量: 318.14806122
• SMILES: c12c(n[nH]c1C1CCC1)NC(=O)CC2c1nc2c(cc1)cccc2
• Canonical SMILES: O=C1Nc2n[nH]c(c2C(C1)c1ccc2c(n1)cccc2)C1CCC1
• InChI: InChI=1S/C19H18N4O/c24-16-10-13(15-9-8-11-4-1-2-7-14(11)20-15)17-18(12-5-3-6-12)22-23-19(17)21-16/h1-2,4,7-9,12-13H,3,5-6,10H2,(H2,21,22,23,24)
• InChIKey: RUMKOQMZTOJEKD-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.503576
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 3.1874042
• LogD (pH = 7.4): 3.191436
• Log P: 3.1915205
• 摩尔折射率: 93.2979 cm^3
• 极化性: 35.89789 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: 2.89
• LOG S: -3.99
• 极化表面积: 70.67 Å^2
• 可自由旋转的化学键: 2