ethyl 1-benzyl-5-{[4-(methoxycarbonyl)phenyl]methyl}-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxylate

• ChemBase编号: 594321
• 分子式: C25H27N3O4
• 平均质量: 433.49958
• 单一同位素质量: 433.20015636
• SMILES: c12c(nn(c1CCN(C2)Cc1ccc(C(=O)OC)cc1)Cc1ccccc1)C(=O)OCC
• Canonical SMILES: CCOC(=O)c1nn(c2c1CN(CC2)Cc1ccc(cc1)C(=O)OC)Cc1ccccc1
• InChI: InChI=1S/C25H27N3O4/c1-3-32-25(30)23-21-17-27(15-19-9-11-20(12-10-19)24(29)31-2)14-13-22(21)28(26-23)16-18-7-5-4-6-8-18/h4-12H,3,13-17H2,1-2H3
• InChIKey: BKEODRUQJPSGJX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 1-benzyl-5-{[4-(methoxycarbonyl)phenyl]methyl}-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxylate
• IUPAC传统名: ethyl 1-benzyl-5-{[4-(methoxycarbonyl)phenyl]methyl}-4H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxylate
• 别名: ethyl 1-benzyl-5-[4-(methoxycarbonyl)benzyl]-4,5,6,7-tetrahydro-1H-pyrazolo[4,3-c]pyridine-3-carboxylate

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 3.3073967
• LogD (pH = 7.4): 4.0466323
• Log P: 4.0722494
• 摩尔折射率: 134.454 cm^3
• 极化性: 46.85818 Å^3
• 极化表面积: 73.66 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 0
• Log P: 4.54
• LOG S: -5.43
• 极化表面积: 73.66 Å^2
• 可自由旋转的化学键: 6