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

• ChemBase编号: 417935
• 分子式: C27H28N4O4
• 平均质量: 472.53562
• 单一同位素质量: 472.2110554
• SMILES: c12c(nn(c1CCN(C2)C(=O)c1cc(C#CC(O)(C)C)ccc1)Cc1ncccc1)C(=O)OCC
• Canonical SMILES: CCOC(=O)c1nn(c2c1CN(CC2)C(=O)c1cccc(c1)C#CC(O)(C)C)Cc1ccccn1
• InChI: InChI=1S/C27H28N4O4/c1-4-35-26(33)24-22-18-30(15-12-23(22)31(29-24)17-21-10-5-6-14-28-21)25(32)20-9-7-8-19(16-20)11-13-27(2,3)34/h5-10,14,16,34H,4,12,15,17-18H2,1-3H3
• InChIKey: HXKYSNSNBAKZFA-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-(pyridin-2-ylmethyl)-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-(pyridin-2-ylmethyl)-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-pyridinylmethyl)-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): 2.6398747
• LogD (pH = 7.4): 2.6921015
• Log P: 2.6928134
• 摩尔折射率: 141.5835 cm^3
• 极化性: 49.820175 Å^3
• 极化表面积: 97.55 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: 7
• 质子供体: 1
• Log P: 1.65
• LOG S: -7.77
• 极化表面积: 97.55 Å^2
• 可自由旋转的化学键: 6