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

• ChemBase ID: 568946
• Molecular Formular: C14H16N4O5
• Molecular Mass: 320.30064
• Monoisotopic Mass: 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

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{[2-(2-carboxyethyl)-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-5-yl]methyl}-1,3-oxazole-4-carboxylic acid
• IUPAC Traditional name: 2-{[2-(2-carboxyethyl)-4H,6H,7H-pyrazolo[1,5-a]pyrazin-5-yl]methyl}-1,3-oxazole-4-carboxylic acid
• Synonyms: 2-{[2-(2-carboxyethyl)-6,7-dihydropyrazolo[1,5-a]pyrazin-5(4H)-yl]methyl}-1,3-oxazole-4-carboxylic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.2386782
• H Acceptors: 7
• H Donor: 2
• LogD (pH = 5.5): -3.7246494
• LogD (pH = 7.4): -6.713291
• Log P: -1.706593
• Molar Refractivity: 88.4306 cm^3
• Polarizability: 29.377417 Å^3
• Polar Surface Area: 121.69 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 8
• H Donor: 2
• Log P: -0.97
• LOG S: -2.78
• Polar Surface Area: 121.69 Å^2
• Rotatable Bonds: 6