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

• ChemBase编号: 627435
• 分子式: C24H25N3O5S
• 平均质量: 467.5374
• 单一同位素质量: 467.15149192
• SMILES: c12c(nn(c1CCN(C(=O)c1sc(cc1)C(=O)C)C2)Cc1ccc(cc1)OC)C(=O)OCC
• Canonical SMILES: CCOC(=O)c1nn(c2c1CN(CC2)C(=O)c1ccc(s1)C(=O)C)Cc1ccc(cc1)OC
• InChI: InChI=1S/C24H25N3O5S/c1-4-32-24(30)22-18-14-26(23(29)21-10-9-20(33-21)15(2)28)12-11-19(18)27(25-22)13-16-5-7-17(31-3)8-6-16/h5-10H,4,11-14H2,1-3H3
• InChIKey: UFZMCMYZJMPVSX-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 极化表面积: 90.73 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true
• Acid pKa: 14.685481
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 2.8706648
• LogD (pH = 7.4): 2.870665
• Log P: 2.870665
• 摩尔折射率: 136.2978 cm^3
• 极化性: 46.99437 Å^3

Provided by Chembridge

• 极化表面积: 90.73 Å^2
• 可自由旋转的化学键: 5
• 质子受体: 7
• 质子供体: 0
• Log P: 3.2
• LOG S: -5.44