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

• ChemBase编号: 367533
• 分子式: C21H25N3O4
• 平均质量: 383.4409
• 单一同位素质量: 383.1845063
• SMILES: c12c(nn(c1CCN(C2)C(=O)C1COCC1)CCCc1ccccc1)C(=O)O
• Canonical SMILES: O=C(N1CCc2c(C1)c(nn2CCCc1ccccc1)C(=O)O)C1COCC1
• InChI: InChI=1S/C21H25N3O4/c25-20(16-9-12-28-14-16)23-11-8-18-17(13-23)19(21(26)27)22-24(18)10-4-7-15-5-2-1-3-6-15/h1-3,5-6,16H,4,7-14H2,(H,26,27)
• InChIKey: LJCAJVQMWNNNIS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-(oxolane-3-carbonyl)-1-(3-phenylpropyl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxylic acid
• IUPAC传统名: 5-(oxolane-3-carbonyl)-1-(3-phenylpropyl)-4H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxylic acid
• 别名: 1-(3-phenylpropyl)-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: 3.1322181
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.4071546
• LogD (pH = 7.4): -1.5226451
• Log P: 1.9340659
• 摩尔折射率: 115.9213 cm^3
• 极化性: 39.644836 Å^3
• 极化表面积: 84.66 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: 5
• 质子供体: 1
• Log P: 1.44
• LOG S: -3.23
• 极化表面积: 84.66 Å^2
• 可自由旋转的化学键: 6