ethyl 5-benzoyl-1-ethyl-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxylate

• ChemBase编号: 862320
• 分子式: C18H21N3O3
• 平均质量: 327.37764
• 单一同位素质量: 327.15829155
• SMILES: c12c(nn(c1CCN(C2)C(=O)c1ccccc1)CC)C(=O)OCC
• Canonical SMILES: CCOC(=O)c1nn(c2c1CN(CC2)C(=O)c1ccccc1)CC
• InChI: InChI=1S/C18H21N3O3/c1-3-21-15-10-11-20(17(22)13-8-6-5-7-9-13)12-14(15)16(19-21)18(23)24-4-2/h5-9H,3-4,10-12H2,1-2H3
• InChIKey: XFSIDQNXLKGJHV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 5-benzoyl-1-ethyl-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxylate
• IUPAC传统名: ethyl 5-benzoyl-1-ethyl-4H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxylate
• 别名: ethyl 5-benzoyl-1-ethyl-4,5,6,7-tetrahydro-1H-pyrazolo[4,3-c]pyridine-3-carboxylate

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.0577025
• LogD (pH = 7.4): 2.0577028
• Log P: 2.0577028
• 摩尔折射率: 102.8938 cm^3
• 极化性: 34.250393 Å^3
• 极化表面积: 64.43 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 2.39
• LOG S: -4.25
• 极化表面积: 64.43 Å^2
• 可自由旋转的化学键: 2