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

• ChemBase编号: 364686
• 分子式: C15H18N4O3S
• 平均质量: 334.39342
• 单一同位素质量: 334.10996146
• SMILES: c12c(nn(c1CCN(C(=O)c1ncsc1)C2)CC)C(=O)OCC
• Canonical SMILES: CCOC(=O)c1nn(c2c1CN(CC2)C(=O)c1ncsc1)CC
• InChI: InChI=1S/C15H18N4O3S/c1-3-19-12-5-6-18(14(20)11-8-23-9-16-11)7-10(12)13(17-19)15(21)22-4-2/h8-9H,3-7H2,1-2H3
• InChIKey: MGOMWWPFAUCJOP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 1-ethyl-5-(1,3-thiazole-4-carbonyl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxylate
• IUPAC传统名: ethyl 1-ethyl-5-(1,3-thiazole-4-carbonyl)-4H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxylate
• 别名: ethyl 1-ethyl-5-(1,3-thiazol-4-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: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.1023453
• LogD (pH = 7.4): 1.1023458
• Log P: 1.102346
• 摩尔折射率: 97.7302 cm^3
• 极化性: 32.14841 Å^3
• 极化表面积: 77.32 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 1.34
• LOG S: -4.24
• 极化表面积: 77.32 Å^2
• 可自由旋转的化学键: 2