1-(furan-2-ylmethyl)-4-[(1E)-1-phenylprop-1-en-2-yl]-1H,4H,5H,6H,7H-pyrazolo[3,4-b]pyridin-6-one

• ChemBase编号: 584247
• 分子式: C20H19N3O2
• 平均质量: 333.38376
• 单一同位素质量: 333.14772686
• SMILES: c12c(C(/C(=C/c3ccccc3)/C)CC(=O)N2)cnn1Cc1occc1
• Canonical SMILES: O=C1CC(/C(=C/c2ccccc2)/C)c2c(N1)n(nc2)Cc1ccco1
• InChI: InChI=1S/C20H19N3O2/c1-14(10-15-6-3-2-4-7-15)17-11-19(24)22-20-18(17)12-21-23(20)13-16-8-5-9-25-16/h2-10,12,17H,11,13H2,1H3,(H,22,24)/b14-10+
• InChIKey: GBPAKBBOBGAHLQ-GXDHUFHOSA-N

名称和登记号

名称

• IUPAC标准名: 1-(furan-2-ylmethyl)-4-[(1E)-1-phenylprop-1-en-2-yl]-1H,4H,5H,6H,7H-pyrazolo[3,4-b]pyridin-6-one
• IUPAC传统名: 1-(furan-2-ylmethyl)-4-[(1E)-1-phenylprop-1-en-2-yl]-4H,5H,7H-pyrazolo[3,4-b]pyridin-6-one
• 别名: 1-(2-furylmethyl)-4-[(E)-1-methyl-2-phenylvinyl]-1,4,5,7-tetrahydro-6H-pyrazolo[3,4-b]pyridin-6-one

理论计算性质

JChem

• Acid pKa: 13.218658
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 3.0925446
• LogD (pH = 7.4): 3.0925884
• Log P: 3.0925896
• 摩尔折射率: 108.5903 cm^3
• 极化性: 36.29678 Å^3
• 极化表面积: 60.06 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: 3
• 质子供体: 1
• Log P: 3.09
• LOG S: -4.27
• 极化表面积: 60.06 Å^2
• 可自由旋转的化学键: 4