2-[2-(2-carboxyethyl)-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-5-yl]-1,3-oxazole-4-carboxylic acid

• ChemBase编号: 482048
• 分子式: C13H14N4O5
• 平均质量: 306.27406
• 单一同位素质量: 306.09641957
• SMILES: c1(nc(co1)C(=O)O)N1Cc2n(nc(c2)CCC(=O)O)CC1
• Canonical SMILES: OC(=O)CCc1cc2n(n1)CCN(C2)c1occ(n1)C(=O)O
• InChI: InChI=1S/C13H14N4O5/c18-11(19)2-1-8-5-9-6-16(3-4-17(9)15-8)13-14-10(7-22-13)12(20)21/h5,7H,1-4,6H2,(H,18,19)(H,20,21)
• InChIKey: ZTGBGHFBVRBNJZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[2-(2-carboxyethyl)-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-5-yl]-1,3-oxazole-4-carboxylic acid
• IUPAC传统名: 2-[2-(2-carboxyethyl)-4H,6H,7H-pyrazolo[1,5-a]pyrazin-5-yl]-1,3-oxazole-4-carboxylic acid
• 别名: 2-[2-(2-carboxyethyl)-6,7-dihydropyrazolo[1,5-a]pyrazin-5(4H)-yl]-1,3-oxazole-4-carboxylic acid

理论计算性质

JChem

• 摩尔折射率: 84.4628 cm^3
• 极化性: 27.21186 Å^3
• 极化表面积: 121.69 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true
• Acid pKa: 4.028378
• 质子受体: 7
• 质子供体: 2
• LogD (pH = 5.5): -1.63793
• LogD (pH = 7.4): -5.109914
• Log P: 0.6079066

Provided by Chembridge

• 极化表面积: 121.69 Å^2
• 可自由旋转的化学键: 5
• 质子受体: 7
• 质子供体: 2
• Log P: -1.45
• LOG S: 0.2