methyl 4-[2-(methylsulfanyl)ethyl]-6-oxo-1H,4H,5H,6H,7H-pyrazolo[3,4-b]pyridine-3-carboxylate

• ChemBase编号: 579883
• 分子式: C11H15N3O3S
• 平均质量: 269.3201
• 单一同位素质量: 269.08341236
• SMILES: c12c(NC(=O)CC2CCSC)[nH]nc1C(=O)OC
• Canonical SMILES: CSCCC1CC(=O)Nc2c1c(n[nH]2)C(=O)OC
• InChI: InChI=1S/C11H15N3O3S/c1-17-11(16)9-8-6(3-4-18-2)5-7(15)12-10(8)14-13-9/h6H,3-5H2,1-2H3,(H2,12,13,14,15)
• InChIKey: VAZNYAUFEAEPEB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 4-[2-(methylsulfanyl)ethyl]-6-oxo-1H,4H,5H,6H,7H-pyrazolo[3,4-b]pyridine-3-carboxylate
• IUPAC传统名: methyl 4-[2-(methylsulfanyl)ethyl]-6-oxo-1H,4H,5H,7H-pyrazolo[3,4-b]pyridine-3-carboxylate
• 别名: methyl 4-[2-(methylthio)ethyl]-6-oxo-4,5,6,7-tetrahydro-1H-pyrazolo[3,4-b]pyridine-3-carboxylate

理论计算性质

JChem

• Acid pKa: 8.029153
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.0314578
• LogD (pH = 7.4): 0.94357073
• Log P: 1.0327089
• 摩尔折射率: 70.5378 cm^3
• 极化性: 26.233646 Å^3
• 极化表面积: 84.08 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: 4
• 质子供体: 2
• Log P: 0.87
• LOG S: -1.91
• 极化表面积: 84.08 Å^2
• 可自由旋转的化学键: 5