ethyl 1-(cyclopropylmethyl)-5-[2-(6-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: 482276
• 分子式: C24H28N4O5
• 平均质量: 452.50292
• 单一同位素质量: 452.20597002
• SMILES: c12c(nn(c1CCN(C2)C(=O)CC1C(=O)Nc2c1ccc(c2)OC)CC1CC1)C(=O)OCC
• Canonical SMILES: CCOC(=O)c1nn(c2c1CN(CC2)C(=O)CC1C(=O)Nc2c1ccc(c2)OC)CC1CC1
• InChI: InChI=1S/C24H28N4O5/c1-3-33-24(31)22-18-13-27(9-8-20(18)28(26-22)12-14-4-5-14)21(29)11-17-16-7-6-15(32-2)10-19(16)25-23(17)30/h6-7,10,14,17H,3-5,8-9,11-13H2,1-2H3,(H,25,30)
• InChIKey: NYTCQAMZPYWXFZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 1-(cyclopropylmethyl)-5-[2-(6-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-(cyclopropylmethyl)-5-[2-(6-methoxy-2-oxo-1,3-dihydroindol-3-yl)acetyl]-4H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxylate
• 别名: ethyl 1-(cyclopropylmethyl)-5-[(6-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: 12.6100235
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.4323353
• LogD (pH = 7.4): 1.4323329
• Log P: 1.4323355
• 摩尔折射率: 133.662 cm^3
• 极化性: 45.978508 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: 1.65
• LOG S: -5.46
• 极化表面积: 102.76 Å^2
• 可自由旋转的化学键: 5