ethyl 5-(3-methoxy-3-oxopropyl)-1-(2-methylpropyl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxylate

• ChemBase编号: 594233
• 分子式: C17H27N3O4
• 平均质量: 337.41398
• 单一同位素质量: 337.20015636
• SMILES: c12c(nn(c1CCN(C2)CCC(=O)OC)CC(C)C)C(=O)OCC
• Canonical SMILES: CCOC(=O)c1nn(c2c1CN(CCC(=O)OC)CC2)CC(C)C
• InChI: InChI=1S/C17H27N3O4/c1-5-24-17(22)16-13-11-19(9-7-15(21)23-4)8-6-14(13)20(18-16)10-12(2)3/h12H,5-11H2,1-4H3
• InChIKey: YOSBNHFLWGFELN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 5-(3-methoxy-3-oxopropyl)-1-(2-methylpropyl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxylate
• IUPAC传统名: ethyl 5-(3-methoxy-3-oxopropyl)-1-(2-methylpropyl)-4H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxylate
• 别名: ethyl 1-isobutyl-5-(3-methoxy-3-oxopropyl)-4,5,6,7-tetrahydro-1H-pyrazolo[4,3-c]pyridine-3-carboxylate

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.79358846
• LogD (pH = 7.4): 1.6855499
• Log P: 1.7250193
• 摩尔折射率: 102.5008 cm^3
• 极化性: 35.110016 Å^3
• 极化表面积: 73.66 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: 0
• Log P: 2.77
• LOG S: -2.94
• 极化表面积: 73.66 Å^2
• 可自由旋转的化学键: 5