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

• ChemBase编号: 377152
• 分子式: C20H23N3O5
• 平均质量: 385.41372
• 单一同位素质量: 385.16377085
• SMILES: c12c(nn(c1CCN(C2)C(=O)C1COCC1)Cc1ccc(cc1)OC)C(=O)O
• Canonical SMILES: COc1ccc(cc1)Cn1nc(c2c1CCN(C2)C(=O)C1COCC1)C(=O)O
• InChI: InChI=1S/C20H23N3O5/c1-27-15-4-2-13(3-5-15)10-23-17-6-8-22(19(24)14-7-9-28-12-14)11-16(17)18(21-23)20(25)26/h2-5,14H,6-12H2,1H3,(H,25,26)
• InChIKey: SJARIGOXYMXBRQ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 3.1316826
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -1.2985027
• LogD (pH = 7.4): -2.4136202
• Log P: 1.0431648
• 摩尔折射率: 113.0285 cm^3
• 极化性: 38.59299 Å^3
• 极化表面积: 93.89 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 0.34
• LOG S: -3.61
• 极化表面积: 93.89 Å^2
• 可自由旋转的化学键: 5