3-phenyl-4-[(1s,4s)-4-aminocyclohexyl]-2H,4H,5H,6H,7H-pyrazolo[3,4-b]pyridin-6-one

• ChemBase编号: 547738
• 分子式: C18H22N4O
• 平均质量: 310.39348
• 单一同位素质量: 310.17936134
• SMILES: c12c(n[nH]c1c1ccccc1)NC(=O)CC2[C@@H]1CC[C@H](N)CC1
• Canonical SMILES: N[C@@H]1CC[C@@H](CC1)C1CC(=O)Nc2c1c([nH]n2)c1ccccc1
• InChI: InChI=1S/C18H22N4O/c19-13-8-6-11(7-9-13)14-10-15(23)20-18-16(14)17(21-22-18)12-4-2-1-3-5-12/h1-5,11,13-14H,6-10,19H2,(H2,20,21,22,23)/t11-,13+,14?
• InChIKey: JGXCOTTUJPLBEL-BQYSZOAMSA-N

名称和登记号

名称

• IUPAC标准名: 3-phenyl-4-[(1s,4s)-4-aminocyclohexyl]-2H,4H,5H,6H,7H-pyrazolo[3,4-b]pyridin-6-one
• IUPAC传统名: 3-phenyl-4-[(1s,4s)-4-aminocyclohexyl]-2H,4H,5H,7H-pyrazolo[3,4-b]pyridin-6-one
• 别名: rac-4-(cis-4-aminocyclohexyl)-3-phenyl-2,4,5,7-tetrahydro-6H-pyrazolo[3,4-b]pyridin-6-one

理论计算性质

JChem

• Acid pKa: 11.3708105
• 质子受体: 3
• 质子供体: 3
• LogD (pH = 5.5): -0.6504518
• LogD (pH = 7.4): -0.3640976
• Log P: 2.1097548
• 摩尔折射率: 92.2265 cm^3
• 极化性: 35.932964 Å^3
• 极化表面积: 83.8 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: 3
• Log P: 2.61
• LOG S: -3.69
• 极化表面积: 83.8 Å^2
• 可自由旋转的化学键: 2