1-[2-(4-methoxyphenyl)ethyl]-5-[2-(1H-pyrazol-1-yl)acetyl]-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxylic acid

• ChemBase编号: 854595
• 分子式: C21H23N5O4
• 平均质量: 409.43842
• 单一同位素质量: 409.17500424
• SMILES: c12c(nn(c1CCN(C2)C(=O)Cn1nccc1)CCc1ccc(cc1)OC)C(=O)O
• Canonical SMILES: COc1ccc(cc1)CCn1nc(c2c1CCN(C2)C(=O)Cn1cccn1)C(=O)O
• InChI: InChI=1S/C21H23N5O4/c1-30-16-5-3-15(4-6-16)7-12-26-18-8-11-24(13-17(18)20(23-26)21(28)29)19(27)14-25-10-2-9-22-25/h2-6,9-10H,7-8,11-14H2,1H3,(H,28,29)
• InChIKey: HRICKYSEYSVDHC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[2-(4-methoxyphenyl)ethyl]-5-[2-(1H-pyrazol-1-yl)acetyl]-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxylic acid
• IUPAC传统名: 1-[2-(4-methoxyphenyl)ethyl]-5-[2-(pyrazol-1-yl)acetyl]-4H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxylic acid
• 别名: 1-[2-(4-methoxyphenyl)ethyl]-5-(1H-pyrazol-1-ylacetyl)-4,5,6,7-tetrahydro-1H-pyrazolo[4,3-c]pyridine-3-carboxylic acid

理论计算性质

JChem

• Acid pKa: 3.1576416
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -1.0394198
• LogD (pH = 7.4): -2.1547966
• Log P: 1.0273457
• 摩尔折射率: 132.1901 cm^3
• 极化性: 41.260357 Å^3
• 极化表面积: 102.48 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: 1.29
• LOG S: -3.29
• 极化表面积: 102.48 Å^2
• 可自由旋转的化学键: 7