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

• ChemBase编号: 502009
• 分子式: C19H24N4O2
• 平均质量: 340.41946
• 单一同位素质量: 340.18992603
• SMILES: c12c(C(/C(=C/c3occc3)/C)CC(=O)N2)cnn1C1CCN(CC1)C
• Canonical SMILES: CN1CCC(CC1)n1ncc2c1NC(=O)CC2/C(=C/c1ccco1)/C
• InChI: InChI=1S/C19H24N4O2/c1-13(10-15-4-3-9-25-15)16-11-18(24)21-19-17(16)12-20-23(19)14-5-7-22(2)8-6-14/h3-4,9-10,12,14,16H,5-8,11H2,1-2H3,(H,21,24)/b13-10+
• InChIKey: RGORYXJKESTWOQ-JLHYYAGUSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.240095
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -1.6168433
• LogD (pH = 7.4): 0.094102725
• Log P: 1.3949227
• 摩尔折射率: 109.4288 cm^3
• 极化性: 36.71688 Å^3
• 极化表面积: 63.3 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: 1
• Log P: 1.38
• LOG S: -2.86
• 极化表面积: 63.3 Å^2
• 可自由旋转的化学键: 3