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

• ChemBase编号: 324851
• 分子式: C21H23N5O4
• 平均质量: 409.43842
• 单一同位素质量: 409.17500424
• SMILES: c12c(nn(c1CCN(C(=O)c1c[nH]nc1)C2)Cc1ccc(cc1)OC)C(=O)OCC
• Canonical SMILES: CCOC(=O)c1nn(c2c1CN(CC2)C(=O)c1c[nH]nc1)Cc1ccc(cc1)OC
• InChI: InChI=1S/C21H23N5O4/c1-3-30-21(28)19-17-13-25(20(27)15-10-22-23-11-15)9-8-18(17)26(24-19)12-14-4-6-16(29-2)7-5-14/h4-7,10-11H,3,8-9,12-13H2,1-2H3,(H,22,23)
• InChIKey: UQVZOPQFPAXHTA-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.963061
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.5718467
• LogD (pH = 7.4): 1.5707031
• Log P: 1.5718807
• 摩尔折射率: 122.9084 cm^3
• 极化性: 41.375584 Å^3
• 极化表面积: 102.34 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: 7
• 质子供体: 1
• Log P: 2.28
• LOG S: -4.55
• 极化表面积: 102.34 Å^2
• 可自由旋转的化学键: 4