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

• ChemBase编号: 490725
• 分子式: C24H34N4O4
• 平均质量: 442.55116
• 单一同位素质量: 442.25800559
• SMILES: c12c(nn(c1CCN(C2)CC(=O)N(CC)CC)CCc1ccc(cc1)OC)C(=O)OCC
• Canonical SMILES: CCOC(=O)c1nn(c2c1CN(CC2)CC(=O)N(CC)CC)CCc1ccc(cc1)OC
• InChI: InChI=1S/C24H34N4O4/c1-5-27(6-2)22(29)17-26-14-13-21-20(16-26)23(24(30)32-7-3)25-28(21)15-12-18-8-10-19(31-4)11-9-18/h8-11H,5-7,12-17H2,1-4H3
• InChIKey: CKAGXZZPJYFLPG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 5-[(diethylcarbamoyl)methyl]-1-[2-(4-methoxyphenyl)ethyl]-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxylate
• IUPAC传统名: ethyl 5-[(diethylcarbamoyl)methyl]-1-[2-(4-methoxyphenyl)ethyl]-4H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxylate
• 别名: ethyl 5-[2-(diethylamino)-2-oxoethyl]-1-[2-(4-methoxyphenyl)ethyl]-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): 2.0090604
• LogD (pH = 7.4): 2.301932
• Log P: 2.307298
• 摩尔折射率: 136.2317 cm^3
• 极化性: 47.558693 Å^3
• 极化表面积: 76.9 Å^2
• 可自由旋转的化学键: 11
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 0
• Log P: 3.74
• LOG S: -3.65
• 极化表面积: 76.9 Å^2
• 可自由旋转的化学键: 6