ethyl 5-[2-(dimethyl-1H-1,2,4-triazol-1-yl)acetyl]-1-[2-(4-methoxyphenyl)ethyl]-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxylate

• ChemBase编号: 465563
• 分子式: C24H30N6O4
• 平均质量: 466.5328
• 单一同位素质量: 466.23285347
• SMILES: c12c(nn(c1CCN(C2)C(=O)Cn1nc(nc1C)C)CCc1ccc(cc1)OC)C(=O)OCC
• Canonical SMILES: CCOC(=O)c1nn(c2c1CN(CC2)C(=O)Cn1nc(nc1C)C)CCc1ccc(cc1)OC
• InChI: InChI=1S/C24H30N6O4/c1-5-34-24(32)23-20-14-28(22(31)15-30-17(3)25-16(2)26-30)12-11-21(20)29(27-23)13-10-18-6-8-19(33-4)9-7-18/h6-9H,5,10-15H2,1-4H3
• InChIKey: AWMJROYQCAGABS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 5-[2-(dimethyl-1H-1,2,4-triazol-1-yl)acetyl]-1-[2-(4-methoxyphenyl)ethyl]-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxylate
• IUPAC传统名: ethyl 5-[2-(dimethyl-1,2,4-triazol-1-yl)acetyl]-1-[2-(4-methoxyphenyl)ethyl]-4H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxylate
• 别名: ethyl 5-[(3,5-dimethyl-1H-1,2,4-triazol-1-yl)acetyl]-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: 6
• 质子供体: 0
• LogD (pH = 5.5): 1.5670635
• LogD (pH = 7.4): 1.5678511
• Log P: 1.5678611
• 摩尔折射率: 149.947 cm^3
• 极化性: 47.833054 Å^3
• 极化表面积: 104.37 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 9
• 质子供体: 0
• Log P: 2.19
• LOG S: -5.38
• 极化表面积: 104.37 Å^2
• 可自由旋转的化学键: 6