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

• ChemBase编号: 548443
• 分子式: C18H17N3O2S
• 平均质量: 339.41148
• 单一同位素质量: 339.1041478
• SMILES: c12c(c(n[nH]2)c2sccc2)C(CC(=O)N1)COCc1ccccc1
• Canonical SMILES: O=C1CC(COCc2ccccc2)c2c(N1)[nH]nc2c1cccs1
• InChI: InChI=1S/C18H17N3O2S/c22-15-9-13(11-23-10-12-5-2-1-3-6-12)16-17(14-7-4-8-24-14)20-21-18(16)19-15/h1-8,13H,9-11H2,(H2,19,20,21,22)
• InChIKey: SVFGJNVEXAAGCR-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 8.871231
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 3.0160134
• LogD (pH = 7.4): 3.0021381
• Log P: 3.0162115
• 摩尔折射率: 94.5448 cm^3
• 极化性: 36.708813 Å^3
• 极化表面积: 67.01 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 3.82
• LOG S: -4.94
• 极化表面积: 67.01 Å^2
• 可自由旋转的化学键: 5