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

• ChemBase编号: 549259
• 分子式: C17H22N4O3S
• 平均质量: 362.44658
• 单一同位素质量: 362.14126158
• SMILES: c12c(nn(c1CCN(C2)Cc1sc(NC(=O)C)cc1)C)C(=O)OCC
• Canonical SMILES: CCOC(=O)c1nn(c2c1CN(CC2)Cc1ccc(s1)NC(=O)C)C
• InChI: InChI=1S/C17H22N4O3S/c1-4-24-17(23)16-13-10-21(8-7-14(13)20(3)19-16)9-12-5-6-15(25-12)18-11(2)22/h5-6H,4,7-10H2,1-3H3,(H,18,22)
• InChIKey: PNWIRTMSKWWGLI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 5-[(5-acetamidothiophen-2-yl)methyl]-1-methyl-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxylate
• IUPAC传统名: ethyl 5-[(5-acetamidothiophen-2-yl)methyl]-1-methyl-4H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxylate
• 别名: ethyl 5-{[5-(acetylamino)-2-thienyl]methyl}-1-methyl-4,5,6,7-tetrahydro-1H-pyrazolo[4,3-c]pyridine-3-carboxylate

理论计算性质

JChem

• Acid pKa: 11.175699
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.0161798
• LogD (pH = 7.4): 1.6425294
• Log P: 1.6608869
• 摩尔折射率: 108.7289 cm^3
• 极化性: 36.4532 Å^3
• 极化表面积: 76.46 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: 1
• Log P: 1.89
• LOG S: -4.09
• 极化表面积: 76.46 Å^2
• 可自由旋转的化学键: 4