4-[(benzyloxy)methyl]-1-(thiophen-2-ylmethyl)-1H,4H,5H,6H,7H-pyrazolo[3,4-b]pyridin-6-one

• ChemBase编号: 579751
• 分子式: C19H19N3O2S
• 平均质量: 353.43806
• 单一同位素质量: 353.11979786
• SMILES: c12c(cnn1Cc1sccc1)C(CC(=O)N2)COCc1ccccc1
• Canonical SMILES: O=C1CC(COCc2ccccc2)c2c(N1)n(nc2)Cc1cccs1
• InChI: InChI=1S/C19H19N3O2S/c23-18-9-15(13-24-12-14-5-2-1-3-6-14)17-10-20-22(19(17)21-18)11-16-7-4-8-25-16/h1-8,10,15H,9,11-13H2,(H,21,23)
• InChIKey: HKPBHTAYUZPQRX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[(benzyloxy)methyl]-1-(thiophen-2-ylmethyl)-1H,4H,5H,6H,7H-pyrazolo[3,4-b]pyridin-6-one
• IUPAC传统名: 4-[(benzyloxy)methyl]-1-(thiophen-2-ylmethyl)-4H,5H,7H-pyrazolo[3,4-b]pyridin-6-one
• 别名: 4-[(benzyloxy)methyl]-1-(2-thienylmethyl)-1,4,5,7-tetrahydro-6H-pyrazolo[3,4-b]pyridin-6-one

理论计算性质

JChem

• Acid pKa: 13.250225
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.9669704
• LogD (pH = 7.4): 2.967017
• Log P: 2.9670181
• 摩尔折射率: 109.6092 cm^3
• 极化性: 37.107594 Å^3
• 极化表面积: 56.15 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: 3
• 质子供体: 1
• Log P: 2.87
• LOG S: -4.22
• 极化表面积: 56.15 Å^2
• 可自由旋转的化学键: 6