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

• ChemBase编号: 565589
• 分子式: C19H14FN5O2
• 平均质量: 363.3451632
• 单一同位素质量: 363.11315293
• SMILES: c12c(NC(=O)CC2c2c(n[nH]c2)c2ccc(cc2)F)[nH]nc1c1occc1
• Canonical SMILES: O=C1CC(c2c[nH]nc2c2ccc(cc2)F)c2c(N1)[nH]nc2c1ccco1
• InChI: InChI=1S/C19H14FN5O2/c20-11-5-3-10(4-6-11)17-13(9-21-23-17)12-8-15(26)22-19-16(12)18(24-25-19)14-2-1-7-27-14/h1-7,9,12H,8H2,(H,21,23)(H2,22,24,25,26)
• InChIKey: PNPDJXWASPTIEF-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.491212
• 质子受体: 3
• 质子供体: 3
• LogD (pH = 5.5): 2.9040198
• LogD (pH = 7.4): 2.9007792
• Log P: 2.9042008
• 摩尔折射率: 97.5933 cm^3
• 极化性: 37.954388 Å^3
• 极化表面积: 99.6 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: 4
• 质子供体: 3
• Log P: 3.07
• LOG S: -4.47
• 极化表面积: 99.6 Å^2
• 可自由旋转的化学键: 3