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

• ChemBase编号: 541922
• 分子式: C15H17N3O4S
• 平均质量: 335.37818
• 单一同位素质量: 335.09397704
• SMILES: c1(nn2c(c1)CN(CC2)Cc1ccc(S(=O)(=O)C)cc1)C(=O)O
• Canonical SMILES: OC(=O)c1nn2c(c1)CN(CC2)Cc1ccc(cc1)S(=O)(=O)C
• InChI: InChI=1S/C15H17N3O4S/c1-23(21,22)13-4-2-11(3-5-13)9-17-6-7-18-12(10-17)8-14(16-18)15(19)20/h2-5,8H,6-7,9-10H2,1H3,(H,19,20)
• InChIKey: GUTYWXLDYXMBIA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-[(4-methanesulfonylphenyl)methyl]-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazine-2-carboxylic acid
• IUPAC传统名: 5-[(4-methanesulfonylphenyl)methyl]-4H,6H,7H-pyrazolo[1,5-a]pyrazine-2-carboxylic acid
• 别名: 5-[4-(methylsulfonyl)benzyl]-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazine-2-carboxylic acid

理论计算性质

JChem

• Acid pKa: 2.8450003
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -1.6184485
• LogD (pH = 7.4): -2.7516954
• Log P: -0.37748775
• 摩尔折射率: 96.913 cm^3
• 极化性: 33.19326 Å^3
• 极化表面积: 92.5 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 0.52
• LOG S: -2.09
• 极化表面积: 92.5 Å^2
• 可自由旋转的化学键: 4