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

• ChemBase编号: 607147
• 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)[C@@H]1OCCC1)Cc1ccc(cc1)OC)C(=O)O
• Canonical SMILES: COc1ccc(cc1)Cn1nc(c2c1CCN(C2)C(=O)[C@H]1CCCO1)C(=O)O
• InChI: InChI=1S/C20H23N3O5/c1-27-14-6-4-13(5-7-14)11-23-16-8-9-22(19(24)17-3-2-10-28-17)12-15(16)18(21-23)20(25)26/h4-7,17H,2-3,8-12H2,1H3,(H,25,26)/t17-/m1/s1
• InChIKey: UDQPGATXHLPBFL-QGZVFWFLSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 3.131672
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -0.987216
• LogD (pH = 7.4): -2.1023328
• Log P: 1.3544525
• 摩尔折射率: 112.7725 cm^3
• 极化性: 38.592987 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: 0.3
• LOG S: -3.58
• 极化表面积: 93.89 Å^2
• 可自由旋转的化学键: 5