ethyl 1-ethyl-5-[2-(pyridin-2-ylsulfanyl)acetyl]-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxylate

• ChemBase编号: 732001
• 分子式: C18H22N4O3S
• 平均质量: 374.45728
• 单一同位素质量: 374.14126158
• SMILES: c12c(nn(c1CCN(C2)C(=O)CSc1ncccc1)CC)C(=O)OCC
• Canonical SMILES: CCOC(=O)c1nn(c2c1CN(CC2)C(=O)CSc1ccccn1)CC
• InChI: InChI=1S/C18H22N4O3S/c1-3-22-14-8-10-21(11-13(14)17(20-22)18(24)25-4-2)16(23)12-26-15-7-5-6-9-19-15/h5-7,9H,3-4,8,10-12H2,1-2H3
• InChIKey: ZUHLWIOBDBWPPN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 1-ethyl-5-[2-(pyridin-2-ylsulfanyl)acetyl]-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxylate
• IUPAC传统名: ethyl 1-ethyl-5-[2-(pyridin-2-ylsulfanyl)acetyl]-4H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxylate
• 别名: ethyl 1-ethyl-5-[(2-pyridinylthio)acetyl]-4,5,6,7-tetrahydro-1H-pyrazolo[4,3-c]pyridine-3-carboxylate

理论计算性质

JChem

• Acid pKa: 18.738623
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.5689241
• LogD (pH = 7.4): 1.5717355
• Log P: 1.5717715
• 摩尔折射率: 112.7853 cm^3
• 极化性: 38.490417 Å^3
• 极化表面积: 77.32 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 1.65
• LOG S: -4.33
• 极化表面积: 77.32 Å^2
• 可自由旋转的化学键: 4