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

• ChemBase编号: 830179
• 分子式: C21H23N5O3
• 平均质量: 393.43902
• 单一同位素质量: 393.18008962
• SMILES: c12c(nn(c1CCN(C(=O)c1c(c3ncc[nH]3)cccc1)C2)CC)C(=O)OCC
• Canonical SMILES: CCOC(=O)c1nn(c2c1CN(CC2)C(=O)c1ccccc1c1ncc[nH]1)CC
• InChI: InChI=1S/C21H23N5O3/c1-3-26-17-9-12-25(13-16(17)18(24-26)21(28)29-4-2)20(27)15-8-6-5-7-14(15)19-22-10-11-23-19/h5-8,10-11H,3-4,9,12-13H2,1-2H3,(H,22,23)
• InChIKey: ICEWDSZFLPZYRW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 1-ethyl-5-[2-(1H-imidazol-2-yl)benzoyl]-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxylate
• IUPAC传统名: ethyl 1-ethyl-5-[2-(1H-imidazol-2-yl)benzoyl]-4H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxylate
• 别名: ethyl 1-ethyl-5-[2-(1H-imidazol-2-yl)benzoyl]-4,5,6,7-tetrahydro-1H-pyrazolo[4,3-c]pyridine-3-carboxylate

理论计算性质

JChem

• Acid pKa: 12.354223
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.3984591
• LogD (pH = 7.4): 1.9450693
• Log P: 1.964003
• 摩尔折射率: 130.9502 cm^3
• 极化性: 41.330173 Å^3
• 极化表面积: 93.11 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: 2.4
• LOG S: -5.68
• 极化表面积: 93.11 Å^2
• 可自由旋转的化学键: 3