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

• ChemBase编号: 723481
• 分子式: C21H23N5O3S
• 平均质量: 425.50402
• 单一同位素质量: 425.15216062
• SMILES: c12c(nn(c1CCN(C2)C(=O)c1nsnc1)CCCc1ccccc1)C(=O)OCC
• Canonical SMILES: CCOC(=O)c1nn(c2c1CN(CC2)C(=O)c1nsnc1)CCCc1ccccc1
• InChI: InChI=1S/C21H23N5O3S/c1-2-29-21(28)19-16-14-25(20(27)17-13-22-30-24-17)12-10-18(16)26(23-19)11-6-9-15-7-4-3-5-8-15/h3-5,7-8,13H,2,6,9-12,14H2,1H3
• InChIKey: CFRMIXXDNPYQHO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 1-(3-phenylpropyl)-5-(1,2,5-thiadiazole-3-carbonyl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxylate
• IUPAC传统名: ethyl 1-(3-phenylpropyl)-5-(1,2,5-thiadiazole-3-carbonyl)-4H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxylate
• 别名: ethyl 1-(3-phenylpropyl)-5-(1,2,5-thiadiazol-3-ylcarbonyl)-4,5,6,7-tetrahydro-1H-pyrazolo[4,3-c]pyridine-3-carboxylate

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 2.9268997
• LogD (pH = 7.4): 2.9268997
• Log P: 2.9268997
• 摩尔折射率: 126.518 cm^3
• 极化性: 42.62174 Å^3
• 极化表面积: 90.21 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: 7
• 质子供体: 0
• Log P: 3.7
• LOG S: -5.48
• 极化表面积: 90.21 Å^2
• 可自由旋转的化学键: 6