ethyl 5-[2-(methylsulfanyl)-1,3-thiazole-4-carbonyl]-1-(2-phenylethyl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxylate

• ChemBase编号: 353355
• 分子式: C22H24N4O3S2
• 平均质量: 456.58096
• 单一同位素质量: 456.12898265
• SMILES: c12c(nn(c1CCN(C(=O)c1nc(sc1)SC)C2)CCc1ccccc1)C(=O)OCC
• Canonical SMILES: CCOC(=O)c1nn(c2c1CN(CC2)C(=O)c1csc(n1)SC)CCc1ccccc1
• InChI: InChI=1S/C22H24N4O3S2/c1-3-29-21(28)19-16-13-25(20(27)17-14-31-22(23-17)30-2)11-10-18(16)26(24-19)12-9-15-7-5-4-6-8-15/h4-8,14H,3,9-13H2,1-2H3
• InChIKey: OJSQQVBZKFMFDQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 5-[2-(methylsulfanyl)-1,3-thiazole-4-carbonyl]-1-(2-phenylethyl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxylate
• IUPAC传统名: ethyl 5-[2-(methylsulfanyl)-1,3-thiazole-4-carbonyl]-1-(2-phenylethyl)-4H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxylate
• 别名: ethyl 5-{[2-(methylthio)-1,3-thiazol-4-yl]carbonyl}-1-(2-phenylethyl)-4,5,6,7-tetrahydro-1H-pyrazolo[4,3-c]pyridine-3-carboxylate

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 4.0711393
• LogD (pH = 7.4): 4.0711393
• Log P: 4.0711393
• 摩尔折射率: 134.5814 cm^3
• 极化性: 46.503265 Å^3
• 极化表面积: 77.32 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 4.06
• LOG S: -6.89
• 极化表面积: 77.32 Å^2
• 可自由旋转的化学键: 5