4-benzyl-3-cyclobutyl-2H,4H,5H,6H,7H-pyrazolo[3,4-b]pyridin-6-one

• ChemBase编号: 844978
• 分子式: C17H19N3O
• 平均质量: 281.35226
• 单一同位素质量: 281.15281224
• SMILES: c12c(n[nH]c1C1CCC1)NC(=O)CC2Cc1ccccc1
• Canonical SMILES: O=C1CC(Cc2ccccc2)c2c(N1)n[nH]c2C1CCC1
• InChI: InChI=1S/C17H19N3O/c21-14-10-13(9-11-5-2-1-3-6-11)15-16(12-7-4-8-12)19-20-17(15)18-14/h1-3,5-6,12-13H,4,7-10H2,(H2,18,19,20,21)
• InChIKey: KPKRDHVGGYBIGR-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.527373
• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): 3.3485196
• LogD (pH = 7.4): 3.3485203
• Log P: 3.3485515
• 摩尔折射率: 84.3755 cm^3
• 极化性: 31.119738 Å^3
• 极化表面积: 57.78 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 2
• Log P: 3.16
• LOG S: -3.95
• 极化表面积: 57.78 Å^2
• 可自由旋转的化学键: 3