ethyl 4-[1-benzyl-3-(ethoxycarbonyl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridin-5-yl]piperidine-1-carboxylate

• ChemBase编号: 545190
• 分子式: C24H32N4O4
• 平均质量: 440.53528
• 单一同位素质量: 440.24235552
• SMILES: c12c(nn(c1CCN(C2)C1CCN(C(=O)OCC)CC1)Cc1ccccc1)C(=O)OCC
• Canonical SMILES: CCOC(=O)c1nn(c2c1CN(CC2)C1CCN(CC1)C(=O)OCC)Cc1ccccc1
• InChI: InChI=1S/C24H32N4O4/c1-3-31-23(29)22-20-17-27(19-10-13-26(14-11-19)24(30)32-4-2)15-12-21(20)28(25-22)16-18-8-6-5-7-9-18/h5-9,19H,3-4,10-17H2,1-2H3
• InChIKey: SBSYRNGSWCQAQJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 4-[1-benzyl-3-(ethoxycarbonyl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridin-5-yl]piperidine-1-carboxylate
• IUPAC传统名: ethyl 4-[1-benzyl-3-(ethoxycarbonyl)-4H,6H,7H-pyrazolo[4,3-c]pyridin-5-yl]piperidine-1-carboxylate
• 别名: ethyl 1-benzyl-5-[1-(ethoxycarbonyl)-4-piperidinyl]-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): 1.1701144
• LogD (pH = 7.4): 2.457194
• Log P: 2.5740988
• 摩尔折射率: 133.9106 cm^3
• 极化性: 46.92752 Å^3
• 极化表面积: 76.9 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 0
• Log P: 3.33
• LOG S: -5.87
• 极化表面积: 76.9 Å^2
• 可自由旋转的化学键: 4