5-(2-methoxybutanoyl)-1-[(4-methoxyphenyl)methyl]-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxylic acid

• ChemBase编号: 828668
• 分子式: C20H25N3O5
• 平均质量: 387.4296
• 单一同位素质量: 387.17942092
• SMILES: c12c(nn(c1CCN(C2)C(=O)C(OC)CC)Cc1ccc(cc1)OC)C(=O)O
• Canonical SMILES: COc1ccc(cc1)Cn1nc(c2c1CCN(C2)C(=O)C(OC)CC)C(=O)O
• InChI: InChI=1S/C20H25N3O5/c1-4-17(28-3)19(24)22-10-9-16-15(12-22)18(20(25)26)21-23(16)11-13-5-7-14(27-2)8-6-13/h5-8,17H,4,9-12H2,1-3H3,(H,25,26)
• InChIKey: ZNLUYEUNLQZZOM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-(2-methoxybutanoyl)-1-[(4-methoxyphenyl)methyl]-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxylic acid
• IUPAC传统名: 5-(2-methoxybutanoyl)-1-[(4-methoxyphenyl)methyl]-4H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxylic acid
• 别名: 1-(4-methoxybenzyl)-5-(2-methoxybutanoyl)-4,5,6,7-tetrahydro-1H-pyrazolo[4,3-c]pyridine-3-carboxylic acid

理论计算性质

JChem

• Acid pKa: 3.131672
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -0.51368314
• LogD (pH = 7.4): -1.6287999
• Log P: 1.8279853
• 摩尔折射率: 114.5041 cm^3
• 极化性: 39.307945 Å^3
• 极化表面积: 93.89 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: 6
• 质子供体: 1
• Log P: 1.34
• LOG S: -3.17
• 极化表面积: 93.89 Å^2
• 可自由旋转的化学键: 7