ethyl 1-benzyl-5-(oxan-4-yl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxylate

• ChemBase编号: 537672
• 分子式: C21H27N3O3
• 平均质量: 369.45738
• 单一同位素质量: 369.20524174
• SMILES: c12c(nn(c1CCN(C2)C1CCOCC1)Cc1ccccc1)C(=O)OCC
• Canonical SMILES: CCOC(=O)c1nn(c2c1CN(CC2)C1CCOCC1)Cc1ccccc1
• InChI: InChI=1S/C21H27N3O3/c1-2-27-21(25)20-18-15-23(17-9-12-26-13-10-17)11-8-19(18)24(22-20)14-16-6-4-3-5-7-16/h3-7,17H,2,8-15H2,1H3
• InChIKey: LNQZGMKCPUEALU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 1-benzyl-5-(oxan-4-yl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxylate
• IUPAC传统名: ethyl 1-benzyl-5-(oxan-4-yl)-4H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxylate
• 别名: ethyl 1-benzyl-5-(tetrahydro-2H-pyran-4-yl)-4,5,6,7-tetrahydro-1H-pyrazolo[4,3-c]pyridine-3-carboxylate

理论计算性质

JChem

• 里宾斯基五规则: true
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.5178213
• LogD (pH = 7.4): 2.0565238
• Log P: 2.3054852
• 摩尔折射率: 116.2916 cm^3
• 极化性: 40.179035 Å^3
• 极化表面积: 56.59 Å^2
• 可自由旋转的化学键: 6

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 2.35
• LOG S: -3.68
• 极化表面积: 56.59 Å^2
• 可自由旋转的化学键: 4