ethyl 1-[2-(4-methyl-1,3-thiazol-5-yl)ethyl]-5-[3-(thiophen-2-yl)propanoyl]-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxylate

• ChemBase编号: 421928
• 分子式: C22H26N4O3S2
• 平均质量: 458.59684
• 单一同位素质量: 458.14463271
• SMILES: c12c(nn(c1CCN(C2)C(=O)CCc1sccc1)CCc1c(ncs1)C)C(=O)OCC
• Canonical SMILES: CCOC(=O)c1nn(c2c1CN(CC2)C(=O)CCc1cccs1)CCc1scnc1C
• InChI: InChI=1S/C22H26N4O3S2/c1-3-29-22(28)21-17-13-25(20(27)7-6-16-5-4-12-30-16)10-8-18(17)26(24-21)11-9-19-15(2)23-14-31-19/h4-5,12,14H,3,6-11,13H2,1-2H3
• InChIKey: NEBXIDHVFBBNJC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 1-[2-(4-methyl-1,3-thiazol-5-yl)ethyl]-5-[3-(thiophen-2-yl)propanoyl]-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxylate
• IUPAC传统名: ethyl 1-[2-(4-methyl-1,3-thiazol-5-yl)ethyl]-5-[3-(thiophen-2-yl)propanoyl]-4H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxylate
• 别名: ethyl 1-[2-(4-methyl-1,3-thiazol-5-yl)ethyl]-5-[3-(2-thienyl)propanoyl]-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): 2.972911
• LogD (pH = 7.4): 2.97423
• Log P: 2.974247
• 摩尔折射率: 132.9035 cm^3
• 极化性: 45.913124 Å^3
• 极化表面积: 77.32 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: 6
• 质子供体: 0
• Log P: 2.28
• LOG S: -5.95
• 极化表面积: 77.32 Å^2
• 可自由旋转的化学键: 7