5-(2-chloro-6-fluoro-3-methylbenzoyl)-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazine-2-carboxylic acid

• ChemBase编号: 342847
• 分子式: C15H13ClFN3O3
• 平均质量: 337.7334232
• 单一同位素质量: 337.06294719
• SMILES: c1(nn2c(c1)CN(C(=O)c1c(c(ccc1F)C)Cl)CC2)C(=O)O
• Canonical SMILES: Fc1ccc(c(c1C(=O)N1CCn2c(C1)cc(n2)C(=O)O)Cl)C
• InChI: InChI=1S/C15H13ClFN3O3/c1-8-2-3-10(17)12(13(8)16)14(21)19-4-5-20-9(7-19)6-11(18-20)15(22)23/h2-3,6H,4-5,7H2,1H3,(H,22,23)
• InChIKey: WZBQQGYGCLKOHO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-(2-chloro-6-fluoro-3-methylbenzoyl)-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazine-2-carboxylic acid
• IUPAC传统名: 5-(2-chloro-6-fluoro-3-methylbenzoyl)-4H,6H,7H-pyrazolo[1,5-a]pyrazine-2-carboxylic acid
• 别名: 5-(2-chloro-6-fluoro-3-methylbenzoyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazine-2-carboxylic acid

理论计算性质

JChem

• Acid pKa: 3.1650577
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.16491824
• LogD (pH = 7.4): -0.9758598
• Log P: 2.4756489
• 摩尔折射率: 93.3009 cm^3
• 极化性: 30.23869 Å^3
• 极化表面积: 75.43 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.73
• LOG S: -4.0
• 极化表面积: 75.43 Å^2
• 可自由旋转的化学键: 2