5-[2-(methylsulfanyl)acetyl]-1-(3-phenylpropyl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxylic acid

• ChemBase编号: 335865
• 分子式: C19H23N3O3S
• 平均质量: 373.46922
• 单一同位素质量: 373.14601261
• SMILES: c12c(nn(c1CCN(C2)C(=O)CSC)CCCc1ccccc1)C(=O)O
• Canonical SMILES: CSCC(=O)N1CCc2c(C1)c(nn2CCCc1ccccc1)C(=O)O
• InChI: InChI=1S/C19H23N3O3S/c1-26-13-17(23)21-11-9-16-15(12-21)18(19(24)25)20-22(16)10-5-8-14-6-3-2-4-7-14/h2-4,6-7H,5,8-13H2,1H3,(H,24,25)
• InChIKey: XVZCZSKMPVIFRY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-[2-(methylsulfanyl)acetyl]-1-(3-phenylpropyl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxylic acid
• IUPAC传统名: 5-[2-(methylsulfanyl)acetyl]-1-(3-phenylpropyl)-4H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxylic acid
• 别名: 5-[(methylthio)acetyl]-1-(3-phenylpropyl)-4,5,6,7-tetrahydro-1H-pyrazolo[4,3-c]pyridine-3-carboxylic acid

理论计算性质

JChem

• Acid pKa: 3.1322083
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.07407529
• LogD (pH = 7.4): -1.0414151
• Log P: 2.415296
• 摩尔折射率: 114.4058 cm^3
• 极化性: 39.044548 Å^3
• 极化表面积: 75.43 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: 4
• 质子供体: 1
• Log P: 2.36
• LOG S: -3.94
• 极化表面积: 75.43 Å^2
• 可自由旋转的化学键: 7