4-{3-[(diethylamino)methyl]-4-methoxyphenyl}-2H,4H,5H,6H,7H-pyrazolo[3,4-b]pyridin-6-one

• ChemBase编号: 504950
• 分子式: C18H24N4O2
• 平均质量: 328.40876
• 单一同位素质量: 328.18992603
• SMILES: c12c(NC(=O)CC1c1cc(c(cc1)OC)CN(CC)CC)n[nH]c2
• Canonical SMILES: CCN(Cc1cc(ccc1OC)C1CC(=O)Nc2c1c[nH]n2)CC
• InChI: InChI=1S/C18H24N4O2/c1-4-22(5-2)11-13-8-12(6-7-16(13)24-3)14-9-17(23)20-18-15(14)10-19-21-18/h6-8,10,14H,4-5,9,11H2,1-3H3,(H2,19,20,21,23)
• InChIKey: WKIUCHYZXKTAJX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{3-[(diethylamino)methyl]-4-methoxyphenyl}-2H,4H,5H,6H,7H-pyrazolo[3,4-b]pyridin-6-one
• IUPAC传统名: 4-{3-[(diethylamino)methyl]-4-methoxyphenyl}-2H,4H,5H,7H-pyrazolo[3,4-b]pyridin-6-one
• 别名: 4-{3-[(diethylamino)methyl]-4-methoxyphenyl}-2,4,5,7-tetrahydro-6H-pyrazolo[3,4-b]pyridin-6-one

理论计算性质

JChem

• Acid pKa: 11.509984
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.63474274
• LogD (pH = 7.4): 1.0919157
• Log P: 2.3334248
• 摩尔折射率: 97.3335 cm^3
• 极化性: 35.967274 Å^3
• 极化表面积: 70.25 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 2.15
• LOG S: -3.43
• 极化表面积: 70.25 Å^2
• 可自由旋转的化学键: 6