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

• ChemBase编号: 630218
• 分子式: C21H25N3O3
• 平均质量: 367.4415
• 单一同位素质量: 367.18959168
• SMILES: c12c(nn(c1CCN(C2)C(=O)C1CCC1)CCCc1ccccc1)C(=O)O
• Canonical SMILES: O=C(N1CCc2c(C1)c(nn2CCCc1ccccc1)C(=O)O)C1CCC1
• InChI: InChI=1S/C21H25N3O3/c25-20(16-9-4-10-16)23-13-11-18-17(14-23)19(21(26)27)22-24(18)12-5-8-15-6-2-1-3-7-15/h1-3,6-7,16H,4-5,8-14H2,(H,26,27)
• InChIKey: SRUWQXAQASFJKT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-cyclobutanecarbonyl-1-(3-phenylpropyl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxylic acid
• IUPAC传统名: 5-cyclobutanecarbonyl-1-(3-phenylpropyl)-4H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxylic acid
• 别名: 5-(cyclobutylcarbonyl)-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: 3.1322503
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.6848656
• LogD (pH = 7.4): -0.43062478
• Log P: 3.0260863
• 摩尔折射率: 113.9258 cm^3
• 极化性: 38.929386 Å^3
• 极化表面积: 75.43 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: 4
• 质子供体: 1
• Log P: 2.6
• LOG S: -4.1
• 极化表面积: 75.43 Å^2
• 可自由旋转的化学键: 6