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

• ChemBase编号: 385651
• 分子式: C22H26N4O5
• 平均质量: 426.46564
• 单一同位素质量: 426.19031995
• SMILES: c12c(nn(c1CCN(C(=O)C1CC(=O)NC1)C2)Cc1ccc(cc1)OC)C(=O)OCC
• Canonical SMILES: CCOC(=O)c1nn(c2c1CN(CC2)C(=O)C1CNC(=O)C1)Cc1ccc(cc1)OC
• InChI: InChI=1S/C22H26N4O5/c1-3-31-22(29)20-17-13-25(21(28)15-10-19(27)23-11-15)9-8-18(17)26(24-20)12-14-4-6-16(30-2)7-5-14/h4-7,15H,3,8-13H2,1-2H3,(H,23,27)
• InChIKey: MLUQMKDTYJLAOO-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.648785
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.43591046
• LogD (pH = 7.4): 0.4359104
• Log P: 0.43591064
• 摩尔折射率: 124.2506 cm^3
• 极化性: 43.04344 Å^3
• 极化表面积: 102.76 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: 1.64
• LOG S: -2.26
• 极化表面积: 102.76 Å^2
• 可自由旋转的化学键: 4