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

• ChemBase编号: 315818
• 分子式: C24H26N4O4S
• 平均质量: 466.55264
• 单一同位素质量: 466.16747633
• SMILES: c12c(nn(c1CCN(C2)C(=O)CSc1ccncc1)Cc1ccc(cc1)OC)C(=O)OCC
• Canonical SMILES: CCOC(=O)c1nn(c2c1CN(CC2)C(=O)CSc1ccncc1)Cc1ccc(cc1)OC
• InChI: InChI=1S/C24H26N4O4S/c1-3-32-24(30)23-20-15-27(22(29)16-33-19-8-11-25-12-9-19)13-10-21(20)28(26-23)14-17-4-6-18(31-2)7-5-17/h4-9,11-12H,3,10,13-16H2,1-2H3
• InChIKey: VEPDRAHFQSZFSJ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 18.795101
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 2.0853698
• LogD (pH = 7.4): 2.1858191
• Log P: 2.1873078
• 摩尔折射率: 138.799 cm^3
• 极化性: 48.72849 Å^3
• 极化表面积: 86.55 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 0
• Log P: 2.41
• LOG S: -4.68
• 极化表面积: 86.55 Å^2
• 可自由旋转的化学键: 6