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

• ChemBase编号: 745841
• 分子式: C24H29N3O5
• 平均质量: 439.50416
• 单一同位素质量: 439.21072104
• SMILES: c12c(nn(c1CCN(C2)C(=O)c1cc(C#CC(O)(C)C)ccc1)CCOC)C(=O)OCC
• Canonical SMILES: COCCn1nc(c2c1CCN(C2)C(=O)c1cccc(c1)C#CC(O)(C)C)C(=O)OCC
• InChI: InChI=1S/C24H29N3O5/c1-5-32-23(29)21-19-16-26(12-10-20(19)27(25-21)13-14-31-4)22(28)18-8-6-7-17(15-18)9-11-24(2,3)30/h6-8,15,30H,5,10,12-14,16H2,1-4H3
• InChIKey: UFJFCTAAVNQXDQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 5-[3-(3-hydroxy-3-methylbut-1-yn-1-yl)benzoyl]-1-(2-methoxyethyl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxylate
• IUPAC传统名: ethyl 5-[3-(3-hydroxy-3-methylbut-1-yn-1-yl)benzoyl]-1-(2-methoxyethyl)-4H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxylate
• 别名: ethyl 5-[3-(3-hydroxy-3-methyl-1-butyn-1-yl)benzoyl]-1-(2-methoxyethyl)-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: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.057565
• LogD (pH = 7.4): 2.057565
• Log P: 2.0575652
• 摩尔折射率: 130.6935 cm^3
• 极化性: 45.525707 Å^3
• 极化表面积: 93.89 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 1
• Log P: 1.3
• LOG S: -6.58
• 极化表面积: 93.89 Å^2
• 可自由旋转的化学键: 6