5-(2-phenylbenzoyl)-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazine-2-carboxylic acid

• ChemBase编号: 667765
• 分子式: C20H17N3O3
• 平均质量: 347.36728
• 单一同位素质量: 347.12699142
• SMILES: c1(nn2c(c1)CN(C(=O)c1c(c3ccccc3)cccc1)CC2)C(=O)O
• Canonical SMILES: O=C(c1ccccc1c1ccccc1)N1CCn2c(C1)cc(n2)C(=O)O
• InChI: InChI=1S/C20H17N3O3/c24-19(17-9-5-4-8-16(17)14-6-2-1-3-7-14)22-10-11-23-15(13-22)12-18(21-23)20(25)26/h1-9,12H,10-11,13H2,(H,25,26)
• InChIKey: RVGNPRGNSZQJAZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-(2-phenylbenzoyl)-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazine-2-carboxylic acid
• IUPAC传统名: 5-(2-phenylbenzoyl)-4H,6H,7H-pyrazolo[1,5-a]pyrazine-2-carboxylic acid
• 别名: 5-(biphenyl-2-ylcarbonyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazine-2-carboxylic acid

理论计算性质

JChem

• Acid pKa: 3.1650674
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.5519756
• LogD (pH = 7.4): -0.58880246
• Log P: 2.8627062
• 摩尔折射率: 108.3747 cm^3
• 极化性: 37.637085 Å^3
• 极化表面积: 75.43 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 3.16
• LOG S: -4.43
• 极化表面积: 75.43 Å^2
• 可自由旋转的化学键: 3