ethyl 1-benzyl-5-[2-(5-methoxy-2-oxo-2,3-dihydro-1H-indol-3-yl)acetyl]-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxylate

• ChemBase编号: 355660
• 分子式: C27H28N4O5
• 平均质量: 488.53502
• 单一同位素质量: 488.20597002
• SMILES: c12c(nn(c1CCN(C2)C(=O)CC1C(=O)Nc2c1cc(cc2)OC)Cc1ccccc1)C(=O)OCC
• Canonical SMILES: CCOC(=O)c1nn(c2c1CN(CC2)C(=O)CC1C(=O)Nc2c1cc(OC)cc2)Cc1ccccc1
• InChI: InChI=1S/C27H28N4O5/c1-3-36-27(34)25-21-16-30(12-11-23(21)31(29-25)15-17-7-5-4-6-8-17)24(32)14-20-19-13-18(35-2)9-10-22(19)28-26(20)33/h4-10,13,20H,3,11-12,14-16H2,1-2H3,(H,28,33)
• InChIKey: PGRZSBRJEFPQSI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 1-benzyl-5-[2-(5-methoxy-2-oxo-2,3-dihydro-1H-indol-3-yl)acetyl]-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxylate
• IUPAC传统名: ethyl 1-benzyl-5-[2-(5-methoxy-2-oxo-1,3-dihydroindol-3-yl)acetyl]-4H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxylate
• 别名: ethyl 1-benzyl-5-[(5-methoxy-2-oxo-2,3-dihydro-1H-indol-3-yl)acetyl]-4,5,6,7-tetrahydro-1H-pyrazolo[4,3-c]pyridine-3-carboxylate

理论计算性质

JChem

• Acid pKa: 12.62723
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.3762312
• LogD (pH = 7.4): 2.3762288
• Log P: 2.3762314
• 摩尔折射率: 146.3326 cm^3
• 极化性: 50.73839 Å^3
• 极化表面积: 102.76 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: 2.45
• LOG S: -6.07
• 极化表面积: 102.76 Å^2
• 可自由旋转的化学键: 5