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

• ChemBase编号: 364435
• 分子式: C15H18N4O3S
• 平均质量: 334.39342
• 单一同位素质量: 334.10996146
• SMILES: c12c(nn(c1CCN(C2)C(=O)Cc1ncsc1)C)C(=O)OCC
• Canonical SMILES: CCOC(=O)c1nn(c2c1CN(CC2)C(=O)Cc1cscn1)C
• InChI: InChI=1S/C15H18N4O3S/c1-3-22-15(21)14-11-7-19(5-4-12(11)18(2)17-14)13(20)6-10-8-23-9-16-10/h8-9H,3-7H2,1-2H3
• InChIKey: OOKRCAOPSFZKAL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 1-methyl-5-[2-(1,3-thiazol-4-yl)acetyl]-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxylate
• IUPAC传统名: ethyl 1-methyl-5-[2-(1,3-thiazol-4-yl)acetyl]-4H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxylate
• 别名: ethyl 1-methyl-5-(1,3-thiazol-4-ylacetyl)-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): 0.7255038
• LogD (pH = 7.4): 0.7257008
• Log P: 0.7257033
• 摩尔折射率: 97.033 cm^3
• 极化性: 32.337975 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: 1.73
• LOG S: -3.12
• 极化表面积: 77.32 Å^2
• 可自由旋转的化学键: 3