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

• ChemBase编号: 452053
• 分子式: C20H18N4O
• 平均质量: 330.38312
• 单一同位素质量: 330.14806122
• SMILES: c12c(NC(=O)CC2/C(=C/c2ccccc2)/C)[nH]nc1c1cnccc1
• Canonical SMILES: O=C1Nc2[nH]nc(c2C(C1)/C(=C/c1ccccc1)/C)c1cccnc1
• InChI: InChI=1S/C20H18N4O/c1-13(10-14-6-3-2-4-7-14)16-11-17(25)22-20-18(16)19(23-24-20)15-8-5-9-21-12-15/h2-10,12,16H,11H2,1H3,(H2,22,23,24,25)/b13-10+
• InChIKey: ICZFRGNWVFGFDX-JLHYYAGUSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.847809
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.9821503
• LogD (pH = 7.4): 2.9978642
• Log P: 2.999597
• 摩尔折射率: 98.9781 cm^3
• 极化性: 38.164307 Å^3
• 极化表面积: 70.67 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: 3
• 质子供体: 2
• Log P: 3.33
• LOG S: -4.45
• 极化表面积: 70.67 Å^2
• 可自由旋转的化学键: 3