ethyl 5-[1-(4-chlorophenyl)cyclobutanecarbonyl]-1-methyl-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxylate

• ChemBase编号: 506021
• 分子式: C21H24ClN3O3
• 平均质量: 401.88656
• 单一同位素质量: 401.15061932
• SMILES: c12c(nn(c1CCN(C(=O)C1(c3ccc(cc3)Cl)CCC1)C2)C)C(=O)OCC
• Canonical SMILES: CCOC(=O)c1nn(c2c1CN(CC2)C(=O)C1(CCC1)c1ccc(cc1)Cl)C
• InChI: InChI=1S/C21H24ClN3O3/c1-3-28-19(26)18-16-13-25(12-9-17(16)24(2)23-18)20(27)21(10-4-11-21)14-5-7-15(22)8-6-14/h5-8H,3-4,9-13H2,1-2H3
• InChIKey: XCLNRTZRMIVXCV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 5-[1-(4-chlorophenyl)cyclobutanecarbonyl]-1-methyl-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxylate
• IUPAC传统名: ethyl 5-[1-(4-chlorophenyl)cyclobutanecarbonyl]-1-methyl-4H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxylate
• 别名: ethyl 5-{[1-(4-chlorophenyl)cyclobutyl]carbonyl}-1-methyl-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): 3.364948
• LogD (pH = 7.4): 3.3649483
• Log P: 3.3649483
• 摩尔折射率: 118.8757 cm^3
• 极化性: 41.144386 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: 4.77
• LOG S: -5.25
• 极化表面积: 64.43 Å^2
• 可自由旋转的化学键: 3