1-phenyl-4-[(1s,4s)-4-aminocyclohexyl]-1H,4H,5H,6H,7H-pyrazolo[3,4-b]pyridin-6-one

• ChemBase编号: 759078
• 分子式: C18H22N4O
• 平均质量: 310.39348
• 单一同位素质量: 310.17936134
• SMILES: c12c(cnn1c1ccccc1)C(CC(=O)N2)[C@@H]1CC[C@H](N)CC1
• Canonical SMILES: N[C@@H]1CC[C@@H](CC1)C1CC(=O)Nc2c1cnn2c1ccccc1
• InChI: InChI=1S/C18H22N4O/c19-13-8-6-12(7-9-13)15-10-17(23)21-18-16(15)11-20-22(18)14-4-2-1-3-5-14/h1-5,11-13,15H,6-10,19H2,(H,21,23)/t12-,13+,15?
• InChIKey: UUHZPOGPSHXKMT-NNQSOWQGSA-N

名称和登记号

名称

• IUPAC标准名: 1-phenyl-4-[(1s,4s)-4-aminocyclohexyl]-1H,4H,5H,6H,7H-pyrazolo[3,4-b]pyridin-6-one
• IUPAC传统名: 1-phenyl-4-[(1s,4s)-4-aminocyclohexyl]-4H,5H,7H-pyrazolo[3,4-b]pyridin-6-one
• 别名: rac-4-(cis-4-aminocyclohexyl)-1-phenyl-1,4,5,7-tetrahydro-6H-pyrazolo[3,4-b]pyridin-6-one

理论计算性质

JChem

• Acid pKa: 12.995113
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -0.941253
• LogD (pH = 7.4): -0.65614074
• Log P: 2.086715
• 摩尔折射率: 90.8269 cm^3
• 极化性: 35.248203 Å^3
• 极化表面积: 72.94 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: 2.09
• LOG S: -3.25
• 极化表面积: 72.94 Å^2
• 可自由旋转的化学键: 2