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

• ChemBase编号: 568946
• 分子式: C14H16N4O5
• 平均质量: 320.30064
• 单一同位素质量: 320.11206963
• SMILES: c1(nc(oc1)CN1Cc2n(nc(c2)CCC(=O)O)CC1)C(=O)O
• Canonical SMILES: OC(=O)CCc1cc2n(n1)CCN(C2)Cc1occ(n1)C(=O)O
• InChI: InChI=1S/C14H16N4O5/c19-13(20)2-1-9-5-10-6-17(3-4-18(10)16-9)7-12-15-11(8-23-12)14(21)22/h5,8H,1-4,6-7H2,(H,19,20)(H,21,22)
• InChIKey: PQHAJLPQBLXISR-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]methyl}-1,3-oxazole-4-carboxylic acid
• IUPAC传统名: 2-{[2-(2-carboxyethyl)-4H,6H,7H-pyrazolo[1,5-a]pyrazin-5-yl]methyl}-1,3-oxazole-4-carboxylic acid
• 别名: 2-{[2-(2-carboxyethyl)-6,7-dihydropyrazolo[1,5-a]pyrazin-5(4H)-yl]methyl}-1,3-oxazole-4-carboxylic acid

理论计算性质

JChem

• Acid pKa: 3.2386782
• 质子受体: 7
• 质子供体: 2
• LogD (pH = 5.5): -3.7246494
• LogD (pH = 7.4): -6.713291
• Log P: -1.706593
• 摩尔折射率: 88.4306 cm^3
• 极化性: 29.377417 Å^3
• 极化表面积: 121.69 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: 8
• 质子供体: 2
• Log P: -0.97
• LOG S: -2.78
• 极化表面积: 121.69 Å^2
• 可自由旋转的化学键: 6