ethyl 5-[1-(2-methoxyethyl)-5-oxopyrrolidine-3-carbonyl]-1-[(4-methoxyphenyl)methyl]-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxylate

• ChemBase编号: 443104
• 分子式: C25H32N4O6
• 平均质量: 484.54478
• 单一同位素质量: 484.23218476
• SMILES: c12c(nn(c1CCN(C(=O)C1CN(C(=O)C1)CCOC)C2)Cc1ccc(cc1)OC)C(=O)OCC
• Canonical SMILES: COCCN1CC(CC1=O)C(=O)N1CCc2c(C1)c(nn2Cc1ccc(cc1)OC)C(=O)OCC
• InChI: InChI=1S/C25H32N4O6/c1-4-35-25(32)23-20-16-28(24(31)18-13-22(30)27(15-18)11-12-33-2)10-9-21(20)29(26-23)14-17-5-7-19(34-3)8-6-17/h5-8,18H,4,9-16H2,1-3H3
• InChIKey: NVPNGYRAMCRIMH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 5-[1-(2-methoxyethyl)-5-oxopyrrolidine-3-carbonyl]-1-[(4-methoxyphenyl)methyl]-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxylate
• IUPAC传统名: ethyl 5-[1-(2-methoxyethyl)-5-oxopyrrolidine-3-carbonyl]-1-[(4-methoxyphenyl)methyl]-4H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxylate
• 别名: ethyl 1-(4-methoxybenzyl)-5-{[1-(2-methoxyethyl)-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

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 0.612611
• LogD (pH = 7.4): 0.6126112
• Log P: 0.6126112
• 摩尔折射率: 140.1908 cm^3
• 极化性: 49.266243 Å^3
• 极化表面积: 103.2 Å^2
• 可自由旋转的化学键: 10
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 8
• 质子供体: 0
• Log P: 2.45
• LOG S: -2.54
• 极化表面积: 103.2 Å^2
• 可自由旋转的化学键: 6