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

• ChemBase编号: 552372
• 分子式: C21H23N5O4S
• 平均质量: 441.50342
• 单一同位素质量: 441.14707524
• SMILES: c12c(nn(c1CCN(C2)C(=O)c1nsnc1)CCc1ccc(cc1)OC)C(=O)OCC
• Canonical SMILES: CCOC(=O)c1nn(c2c1CN(CC2)C(=O)c1nsnc1)CCc1ccc(cc1)OC
• InChI: InChI=1S/C21H23N5O4S/c1-3-30-21(28)19-16-13-25(20(27)17-12-22-31-24-17)10-9-18(16)26(23-19)11-8-14-4-6-15(29-2)7-5-14/h4-7,12H,3,8-11,13H2,1-2H3
• InChIKey: CAQCXIQPHOPZGW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 1-[2-(4-methoxyphenyl)ethyl]-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-[2-(4-methoxyphenyl)ethyl]-5-(1,2,5-thiadiazole-3-carbonyl)-4H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxylate
• 别名: ethyl 1-[2-(4-methoxyphenyl)ethyl]-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: 6
• 质子供体: 0
• LogD (pH = 5.5): 2.3246596
• LogD (pH = 7.4): 2.3246598
• Log P: 2.3246598
• 摩尔折射率: 128.3802 cm^3
• 极化性: 43.336113 Å^3
• 极化表面积: 99.44 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: 8
• 质子供体: 0
• Log P: 3.24
• LOG S: -4.79
• 极化表面积: 99.44 Å^2
• 可自由旋转的化学键: 5