ethyl 1-benzyl-5-[3-(3-hydroxy-3-methylbut-1-yn-1-yl)benzoyl]-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxylate

• ChemBase编号: 439234
• 分子式: C28H29N3O4
• 平均质量: 471.54756
• 单一同位素质量: 471.21580642
• SMILES: c12c(nn(c1CCN(C2)C(=O)c1cc(C#CC(O)(C)C)ccc1)Cc1ccccc1)C(=O)OCC
• Canonical SMILES: CCOC(=O)c1nn(c2c1CN(CC2)C(=O)c1cccc(c1)C#CC(O)(C)C)Cc1ccccc1
• InChI: InChI=1S/C28H29N3O4/c1-4-35-27(33)25-23-19-30(16-14-24(23)31(29-25)18-21-9-6-5-7-10-21)26(32)22-12-8-11-20(17-22)13-15-28(2,3)34/h5-12,17,34H,4,14,16,18-19H2,1-3H3
• InChIKey: NADFUJQRKKYIIP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 1-benzyl-5-[3-(3-hydroxy-3-methylbut-1-yn-1-yl)benzoyl]-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxylate
• IUPAC传统名: ethyl 1-benzyl-5-[3-(3-hydroxy-3-methylbut-1-yn-1-yl)benzoyl]-4H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxylate
• 别名: ethyl 1-benzyl-5-[3-(3-hydroxy-3-methyl-1-butyn-1-yl)benzoyl]-4,5,6,7-tetrahydro-1H-pyrazolo[4,3-c]pyridine-3-carboxylate

理论计算性质

JChem

• Acid pKa: 13.712739
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.8290136
• LogD (pH = 7.4): 3.8290136
• Log P: 3.8290138
• 摩尔折射率: 144.2626 cm^3
• 极化性: 50.70534 Å^3
• 极化表面积: 84.66 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: 1
• Log P: 3.15
• LOG S: -8.16
• 极化表面积: 84.66 Å^2
• 可自由旋转的化学键: 6