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

• ChemBase编号: 616673
• 分子式: C18H21N3O
• 平均质量: 295.37884
• 单一同位素质量: 295.16846231
• SMILES: c12c(n[nH]c1C1CCC1)NC(=O)CC2CCc1ccccc1
• Canonical SMILES: O=C1CC(CCc2ccccc2)c2c(N1)n[nH]c2C1CCC1
• InChI: InChI=1S/C18H21N3O/c22-15-11-14(10-9-12-5-2-1-3-6-12)16-17(13-7-4-8-13)20-21-18(16)19-15/h1-3,5-6,13-14H,4,7-11H2,(H2,19,20,21,22)
• InChIKey: DHFCUCNVTKEFQA-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.528433
• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): 3.793088
• LogD (pH = 7.4): 3.793089
• Log P: 3.7931201
• 摩尔折射率: 88.9765 cm^3
• 极化性: 32.8861 Å^3
• 极化表面积: 57.78 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 2
• Log P: 3.69
• LOG S: -4.5
• 极化表面积: 57.78 Å^2
• 可自由旋转的化学键: 4