5-[(2-oxo-2,3-dihydro-1,3-benzoxazol-6-yl)sulfonyl]-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazine-2-carboxylic acid

• ChemBase编号: 844178
• 分子式: C14H12N4O6S
• 平均质量: 364.33328
• 单一同位素质量: 364.04775512
• SMILES: S(=O)(=O)(N1Cc2n(nc(c2)C(=O)O)CC1)c1cc2oc(=O)[nH]c2cc1
• Canonical SMILES: OC(=O)c1nn2c(c1)CN(CC2)S(=O)(=O)c1ccc2c(c1)oc(=O)[nH]2
• InChI: InChI=1S/C14H12N4O6S/c19-13(20)11-5-8-7-17(3-4-18(8)16-11)25(22,23)9-1-2-10-12(6-9)24-14(21)15-10/h1-2,5-6H,3-4,7H2,(H,15,21)(H,19,20)
• InChIKey: MJWXKSMAGIJTOZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-[(2-oxo-2,3-dihydro-1,3-benzoxazol-6-yl)sulfonyl]-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazine-2-carboxylic acid
• IUPAC传统名: 5-(2-oxo-3H-1,3-benzoxazol-6-ylsulfonyl)-4H,6H,7H-pyrazolo[1,5-a]pyrazine-2-carboxylic acid
• 别名: 5-[(2-oxo-2,3-dihydro-1,3-benzoxazol-6-yl)sulfonyl]-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazine-2-carboxylic acid

理论计算性质

JChem

• Acid pKa: 3.1649575
• 质子受体: 7
• 质子供体: 2
• LogD (pH = 5.5): -1.9816417
• LogD (pH = 7.4): -3.1282961
• Log P: 0.3292521
• 摩尔折射率: 96.5242 cm^3
• 极化性: 32.400578 Å^3
• 极化表面积: 130.83 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: 7
• 质子供体: 2
• Log P: 0.55
• LOG S: -2.33
• 极化表面积: 138.5 Å^2
• 可自由旋转的化学键: 2