ethyl 5-(2-acetamidoacetyl)-1-(3-phenylpropyl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxylate

• ChemBase编号: 573371
• 分子式: C22H28N4O4
• 平均质量: 412.48212
• 单一同位素质量: 412.2110554
• SMILES: c12c(nn(c1CCN(C2)C(=O)CNC(=O)C)CCCc1ccccc1)C(=O)OCC
• Canonical SMILES: CCOC(=O)c1nn(c2c1CN(CC2)C(=O)CNC(=O)C)CCCc1ccccc1
• InChI: InChI=1S/C22H28N4O4/c1-3-30-22(29)21-18-15-25(20(28)14-23-16(2)27)13-11-19(18)26(24-21)12-7-10-17-8-5-4-6-9-17/h4-6,8-9H,3,7,10-15H2,1-2H3,(H,23,27)
• InChIKey: DBOIPBIOCDAABG-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.47276
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.19914
• LogD (pH = 7.4): 1.1991369
• Log P: 1.1991402
• 摩尔折射率: 124.2468 cm^3
• 极化性: 42.982494 Å^3
• 极化表面积: 93.53 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: 6
• 质子供体: 1
• Log P: 1.61
• LOG S: -4.45
• 极化表面积: 93.53 Å^2
• 可自由旋转的化学键: 7