1-ethyl-5-(5-phenylpentanoyl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxylic acid

• ChemBase编号: 545670
• 分子式: C20H25N3O3
• 平均质量: 355.4308
• 单一同位素质量: 355.18959168
• SMILES: c12c(nn(c1CCN(C2)C(=O)CCCCc1ccccc1)CC)C(=O)O
• Canonical SMILES: CCn1nc(c2c1CCN(C2)C(=O)CCCCc1ccccc1)C(=O)O
• InChI: InChI=1S/C20H25N3O3/c1-2-23-17-12-13-22(14-16(17)19(21-23)20(25)26)18(24)11-7-6-10-15-8-4-3-5-9-15/h3-5,8-9H,2,6-7,10-14H2,1H3,(H,25,26)
• InChIKey: QQYLSLHSBWQOTQ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 3.132264
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.5276713
• LogD (pH = 7.4): -0.5878356
• Log P: 2.8688722
• 摩尔折射率: 111.2305 cm^3
• 极化性: 37.81447 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: 2.65
• LOG S: -4.05
• 极化表面积: 75.43 Å^2
• 可自由旋转的化学键: 7