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

• ChemBase编号: 440572
• 分子式: C20H20N4O3S
• 平均质量: 396.4628
• 单一同位素质量: 396.12561152
• SMILES: c12c(nn(c1CCN(C(=O)c1cscc1)C2)Cc1ncccc1)C(=O)OCC
• Canonical SMILES: CCOC(=O)c1nn(c2c1CN(CC2)C(=O)c1cscc1)Cc1ccccn1
• InChI: InChI=1S/C20H20N4O3S/c1-2-27-20(26)18-16-12-23(19(25)14-7-10-28-13-14)9-6-17(16)24(22-18)11-15-5-3-4-8-21-15/h3-5,7-8,10,13H,2,6,9,11-12H2,1H3
• InChIKey: NDTFNSOYSAQSME-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 1-(pyridin-2-ylmethyl)-5-(thiophene-3-carbonyl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxylate
• IUPAC传统名: ethyl 1-(pyridin-2-ylmethyl)-5-(thiophene-3-carbonyl)-4H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxylate
• 别名: ethyl 1-(2-pyridinylmethyl)-5-(3-thienylcarbonyl)-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): 2.0166707
• LogD (pH = 7.4): 2.0688977
• Log P: 2.0696094
• 摩尔折射率: 117.1845 cm^3
• 极化性: 39.807095 Å^3
• 极化表面积: 77.32 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 2.13
• LOG S: -5.1
• 极化表面积: 77.32 Å^2
• 可自由旋转的化学键: 4