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

• ChemBase编号: 704002
• 分子式: C15H12FN5O
• 平均质量: 297.2870832
• 单一同位素质量: 297.10258825
• SMILES: c12c(NC(=O)CC1c1c(n[nH]c1)c1ccc(cc1)F)n[nH]c2
• Canonical SMILES: O=C1Nc2n[nH]cc2C(C1)c1c[nH]nc1c1ccc(cc1)F
• InChI: InChI=1S/C15H12FN5O/c16-9-3-1-8(2-4-9)14-11(6-17-20-14)10-5-13(22)19-15-12(10)7-18-21-15/h1-4,6-7,10H,5H2,(H,17,20)(H2,18,19,21,22)
• InChIKey: QQNPRHHKIRFSKH-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

Provided by Chembridge

• 可自由旋转的化学键: 2
• 质子受体: 3
• 质子供体: 3
• Log P: 1.59
• LOG S: -2.73
• 极化表面积: 86.46 Å^2

JChem

• 里宾斯基五规则: true
• Acid pKa: 11.508681
• 质子受体: 3
• 质子供体: 3
• LogD (pH = 5.5): 2.3158984
• LogD (pH = 7.4): 2.3160112
• Log P: 2.316045
• 摩尔折射率: 81.4984 cm^3
• 极化性: 30.14322 Å^3
• 极化表面积: 86.46 Å^2
• 可自由旋转的化学键: 2