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

• ChemBase编号: 559441
• 分子式: C20H25N3O2
• 平均质量: 339.4314
• 单一同位素质量: 339.19467706
• SMILES: c12c(nn(c1CCN(C2)C1CCC1)Cc1ccccc1)C(=O)OCC
• Canonical SMILES: CCOC(=O)c1nn(c2c1CN(CC2)C1CCC1)Cc1ccccc1
• InChI: InChI=1S/C20H25N3O2/c1-2-25-20(24)19-17-14-22(16-9-6-10-16)12-11-18(17)23(21-19)13-15-7-4-3-5-8-15/h3-5,7-8,16H,2,6,9-14H2,1H3
• InChIKey: POXXLKJIZDBZCJ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 可自由旋转的化学键: 6
• 里宾斯基五规则: true
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.8018159
• LogD (pH = 7.4): 3.1249597
• Log P: 3.2544324
• 摩尔折射率: 109.6283 cm^3
• 极化性: 37.641544 Å^3
• 极化表面积: 47.36 Å^2

Provided by Chembridge

• 可自由旋转的化学键: 4
• 质子受体: 5
• 质子供体: 0
• Log P: 3.63
• LOG S: -4.47
• 极化表面积: 47.36 Å^2