5-{[2-(2-carboxyethyl)-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-5-yl]methyl}furan-2-carboxylic acid

• ChemBase编号: 714771
• 分子式: C15H17N3O5
• 平均质量: 319.31258
• 单一同位素质量: 319.11682066
• SMILES: n12c(cc(n1)CCC(=O)O)CN(Cc1oc(C(=O)O)cc1)CC2
• Canonical SMILES: OC(=O)CCc1cc2n(n1)CCN(C2)Cc1ccc(o1)C(=O)O
• InChI: InChI=1S/C15H17N3O5/c19-14(20)4-1-10-7-11-8-17(5-6-18(11)16-10)9-12-2-3-13(23-12)15(21)22/h2-3,7H,1,4-6,8-9H2,(H,19,20)(H,21,22)
• InChIKey: IRLJMFFRNAQITH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-{[2-(2-carboxyethyl)-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-5-yl]methyl}furan-2-carboxylic acid
• IUPAC传统名: 5-{[2-(2-carboxyethyl)-4H,6H,7H-pyrazolo[1,5-a]pyrazin-5-yl]methyl}furan-2-carboxylic acid
• 别名: 5-{[2-(2-carboxyethyl)-6,7-dihydropyrazolo[1,5-a]pyrazin-5(4H)-yl]methyl}-2-furoic acid

理论计算性质

JChem

• Acid pKa: 2.6584427
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -3.961346
• LogD (pH = 7.4): -6.306252
• Log P: -2.24611
• 摩尔折射率: 91.0346 cm^3
• 极化性: 30.194447 Å^3
• 极化表面积: 108.8 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: 7
• 质子供体: 2
• Log P: -0.75
• LOG S: -2.96
• 极化表面积: 108.8 Å^2
• 可自由旋转的化学键: 6