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

• ChemBase编号: 325995
• 分子式: C13H15N5O3S
• 平均质量: 321.3549
• 单一同位素质量: 321.08956037
• SMILES: c12c(nn(c1CCN(C2)C(=O)c1nsnc1)C)C(=O)OCC
• Canonical SMILES: CCOC(=O)c1nn(c2c1CN(CC2)C(=O)c1cnsn1)C
• InChI: InChI=1S/C13H15N5O3S/c1-3-21-13(20)11-8-7-18(5-4-10(8)17(2)15-11)12(19)9-6-14-22-16-9/h6H,3-5,7H2,1-2H3
• InChIKey: GSLUPAOAVXNUSX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 1-methyl-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-methyl-5-(1,2,5-thiadiazole-3-carbonyl)-4H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxylate
• 别名: ethyl 1-methyl-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): 0.46919662
• LogD (pH = 7.4): 0.4691968
• Log P: 0.4691968
• 摩尔折射率: 92.5494 cm^3
• 极化性: 29.551855 Å^3
• 极化表面积: 90.21 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 0
• Log P: 1.22
• LOG S: -2.78
• 极化表面积: 90.21 Å^2
• 可自由旋转的化学键: 2