5-[3-(3,4-dimethoxyphenyl)propanoyl]-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxylic acid

• ChemBase编号: 421262
• 分子式: C18H21N3O5
• 平均质量: 359.37644
• 单一同位素质量: 359.14812079
• SMILES: c12c(n[nH]c1CCN(C2)C(=O)CCc1cc(c(cc1)OC)OC)C(=O)O
• Canonical SMILES: COc1cc(CCC(=O)N2CCc3c(C2)c(n[nH]3)C(=O)O)ccc1OC
• InChI: InChI=1S/C18H21N3O5/c1-25-14-5-3-11(9-15(14)26-2)4-6-16(22)21-8-7-13-12(10-21)17(18(23)24)20-19-13/h3,5,9H,4,6-8,10H2,1-2H3,(H,19,20)(H,23,24)
• InChIKey: RXIYVUMBWAKLHJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-[3-(3,4-dimethoxyphenyl)propanoyl]-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxylic acid
• IUPAC传统名: 5-[3-(3,4-dimethoxyphenyl)propanoyl]-1H,4H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxylic acid
• 别名: 5-[3-(3,4-dimethoxyphenyl)propanoyl]-4,5,6,7-tetrahydro-1H-pyrazolo[4,3-c]pyridine-3-carboxylic acid

理论计算性质

JChem

• Acid pKa: 3.135971
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -1.1540726
• LogD (pH = 7.4): -2.272254
• Log P: 1.1839082
• 摩尔折射率: 94.9903 cm^3
• 极化性: 35.711185 Å^3
• 极化表面积: 104.75 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 2
• Log P: 1.15
• LOG S: -2.8
• 极化表面积: 104.75 Å^2
• 可自由旋转的化学键: 6