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

• ChemBase编号: 514303
• 分子式: C23H25N3O2
• 平均质量: 375.4635
• 单一同位素质量: 375.19467706
• SMILES: c12c(nn(c1CCN(C2)Cc1ccccc1)Cc1ccccc1)C(=O)OCC
• Canonical SMILES: CCOC(=O)c1nn(c2c1CN(CC2)Cc1ccccc1)Cc1ccccc1
• InChI: InChI=1S/C23H25N3O2/c1-2-28-23(27)22-20-17-25(15-18-9-5-3-6-10-18)14-13-21(20)26(24-22)16-19-11-7-4-8-12-19/h3-12H,2,13-17H2,1H3
• InChIKey: NNOWIJOCPQKUKA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 1,5-dibenzyl-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxylate
• IUPAC传统名: ethyl 1,5-dibenzyl-4H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxylate
• 别名: ethyl 1,5-dibenzyl-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): 2.937871
• LogD (pH = 7.4): 4.0049872
• Log P: 4.0687723
• 摩尔折射率: 122.4287 cm^3
• 极化性: 42.44512 Å^3
• 极化表面积: 47.36 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 4.57
• LOG S: -4.98
• 极化表面积: 47.36 Å^2
• 可自由旋转的化学键: 5