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

• ChemBase编号: 795437
• 分子式: C22H27N3O5
• 平均质量: 413.46688
• 单一同位素质量: 413.19507098
• SMILES: c12c(nn(c1CCN(C2)C(=O)C1CCOCC1)CCc1ccc(cc1)OC)C(=O)O
• Canonical SMILES: COc1ccc(cc1)CCn1nc(c2c1CCN(C2)C(=O)C1CCOCC1)C(=O)O
• InChI: InChI=1S/C22H27N3O5/c1-29-17-4-2-15(3-5-17)6-11-25-19-7-10-24(14-18(19)20(23-25)22(27)28)21(26)16-8-12-30-13-9-16/h2-5,16H,6-14H2,1H3,(H,27,28)
• InChIKey: XBMWXQIEMFUJEY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[2-(4-methoxyphenyl)ethyl]-5-(oxane-4-carbonyl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxylic acid
• IUPAC传统名: 1-[2-(4-methoxyphenyl)ethyl]-5-(oxane-4-carbonyl)-4H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxylic acid
• 别名: 1-[2-(4-methoxyphenyl)ethyl]-5-(tetrahydro-2H-pyran-4-ylcarbonyl)-4,5,6,7-tetrahydro-1H-pyrazolo[4,3-c]pyridine-3-carboxylic acid

理论计算性质

JChem

• Acid pKa: 3.1322503
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -0.7207552
• LogD (pH = 7.4): -1.8362274
• Log P: 1.6204872
• 摩尔折射率: 122.5385 cm^3
• 极化性: 42.183067 Å^3
• 极化表面积: 93.89 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: 1
• Log P: 1.31
• LOG S: -3.33
• 极化表面积: 93.89 Å^2
• 可自由旋转的化学键: 6