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

• ChemBase编号: 527765
• 分子式: C24H25ClN4O3
• 平均质量: 452.9333
• 单一同位素质量: 452.16151836
• SMILES: c12c(nn(c1CCN(C2)C(=O)CCc1c(Cl)cccc1)Cc1ncccc1)C(=O)OCC
• Canonical SMILES: CCOC(=O)c1nn(c2c1CN(CC2)C(=O)CCc1ccccc1Cl)Cc1ccccn1
• InChI: InChI=1S/C24H25ClN4O3/c1-2-32-24(31)23-19-16-28(22(30)11-10-17-7-3-4-9-20(17)25)14-12-21(19)29(27-23)15-18-8-5-6-13-26-18/h3-9,13H,2,10-12,14-16H2,1H3
• InChIKey: VOBRXGPBCDXWBJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 5-[3-(2-chlorophenyl)propanoyl]-1-(pyridin-2-ylmethyl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxylate
• IUPAC传统名: ethyl 5-[3-(2-chlorophenyl)propanoyl]-1-(pyridin-2-ylmethyl)-4H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxylate
• 别名: ethyl 5-[3-(2-chlorophenyl)propanoyl]-1-(2-pyridinylmethyl)-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): 3.2650075
• LogD (pH = 7.4): 3.3172345
• Log P: 3.3179462
• 摩尔折射率: 133.5359 cm^3
• 极化性: 46.876446 Å^3
• 极化表面积: 77.32 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 2.5
• LOG S: -6.11
• 极化表面积: 77.32 Å^2
• 可自由旋转的化学键: 6