3-cyclobutyl-4-(1H-indol-4-yl)-2H,4H,5H,6H,7H-pyrazolo[3,4-b]pyridin-6-one

• ChemBase编号: 744499
• 分子式: C18H18N4O
• 平均质量: 306.36172
• 单一同位素质量: 306.14806122
• SMILES: c12c(n[nH]c1C1CCC1)NC(=O)CC2c1c2c([nH]cc2)ccc1
• Canonical SMILES: O=C1Nc2n[nH]c(c2C(C1)c1cccc2c1cc[nH]2)C1CCC1
• InChI: InChI=1S/C18H18N4O/c23-15-9-13(11-5-2-6-14-12(11)7-8-19-14)16-17(10-3-1-4-10)21-22-18(16)20-15/h2,5-8,10,13,19H,1,3-4,9H2,(H2,20,21,22,23)
• InChIKey: IRLJBFKRBPEJQO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-cyclobutyl-4-(1H-indol-4-yl)-2H,4H,5H,6H,7H-pyrazolo[3,4-b]pyridin-6-one
• IUPAC传统名: 3-cyclobutyl-4-(1H-indol-4-yl)-2H,4H,5H,7H-pyrazolo[3,4-b]pyridin-6-one
• 别名: 3-cyclobutyl-4-(1H-indol-4-yl)-2,4,5,7-tetrahydro-6H-pyrazolo[3,4-b]pyridin-6-one

理论计算性质

JChem

• Acid pKa: 11.508753
• 质子受体: 2
• 质子供体: 3
• LogD (pH = 5.5): 3.0027146
• LogD (pH = 7.4): 3.0027122
• Log P: 3.0027447
• 摩尔折射率: 90.861 cm^3
• 极化性: 34.483128 Å^3
• 极化表面积: 73.57 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: 2
• 质子供体: 3
• Log P: 3.0
• LOG S: -3.99
• 极化表面积: 73.57 Å^2
• 可自由旋转的化学键: 2