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

• ChemBase编号: 400298
• 分子式: C23H27N5O4
• 平均质量: 437.49158
• 单一同位素质量: 437.20630437
• SMILES: c12c(nn(c1CCN(C(=O)c1cn(nc1)CC)C2)Cc1ccc(cc1)OC)C(=O)OCC
• Canonical SMILES: CCOC(=O)c1nn(c2c1CN(CC2)C(=O)c1cnn(c1)CC)Cc1ccc(cc1)OC
• InChI: InChI=1S/C23H27N5O4/c1-4-27-14-17(12-24-27)22(29)26-11-10-20-19(15-26)21(23(30)32-5-2)25-28(20)13-16-6-8-18(31-3)9-7-16/h6-9,12,14H,4-5,10-11,13,15H2,1-3H3
• InChIKey: JHTXABNDGDOQOI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 5-(1-ethyl-1H-pyrazole-4-carbonyl)-1-[(4-methoxyphenyl)methyl]-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxylate
• IUPAC传统名: ethyl 5-(1-ethylpyrazole-4-carbonyl)-1-[(4-methoxyphenyl)methyl]-4H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxylate
• 别名: ethyl 5-[(1-ethyl-1H-pyrazol-4-yl)carbonyl]-1-(4-methoxybenzyl)-4,5,6,7-tetrahydro-1H-pyrazolo[4,3-c]pyridine-3-carboxylate

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 2.0523517
• LogD (pH = 7.4): 2.0523646
• Log P: 2.0523646
• 摩尔折射率: 142.873 cm^3
• 极化性: 44.963825 Å^3
• 极化表面积: 91.48 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: 8
• 质子供体: 0
• Log P: 2.7
• LOG S: -5.25
• 极化表面积: 91.48 Å^2
• 可自由旋转的化学键: 4