ethyl 5-(1-benzyl-1H-pyrazole-4-carbonyl)-1-(3-methylbutyl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxylate

• ChemBase编号: 830344
• 分子式: C25H31N5O3
• 平均质量: 449.54534
• 单一同位素质量: 449.24268988
• SMILES: c12c(nn(c1CCN(C(=O)c1cn(nc1)Cc1ccccc1)C2)CCC(C)C)C(=O)OCC
• Canonical SMILES: CCOC(=O)c1nn(c2c1CN(CC2)C(=O)c1cnn(c1)Cc1ccccc1)CCC(C)C
• InChI: InChI=1S/C25H31N5O3/c1-4-33-25(32)23-21-17-28(12-11-22(21)30(27-23)13-10-18(2)3)24(31)20-14-26-29(16-20)15-19-8-6-5-7-9-19/h5-9,14,16,18H,4,10-13,15,17H2,1-3H3
• InChIKey: CQQKKRSAZSFSTG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 5-(1-benzyl-1H-pyrazole-4-carbonyl)-1-(3-methylbutyl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxylate
• IUPAC传统名: ethyl 5-(1-benzylpyrazole-4-carbonyl)-1-(3-methylbutyl)-4H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxylate
• 别名: ethyl 5-[(1-benzyl-1H-pyrazol-4-yl)carbonyl]-1-(3-methylbutyl)-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): 3.4641345
• LogD (pH = 7.4): 3.464146
• Log P: 3.4641461
• 摩尔折射率: 150.0834 cm^3
• 极化性: 47.93839 Å^3
• 极化表面积: 82.25 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: 4.24
• LOG S: -6.79
• 极化表面积: 82.25 Å^2
• 可自由旋转的化学键: 6