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

• ChemBase ID: 532605
• Molecular Formular: C17H20N4O6
• Molecular Mass: 376.3639
• Monoisotopic Mass: 376.13828438
• SMILES: n12c(cc(n1)CCC(=O)O)CN(CC(=O)NCc1oc(C(=O)O)cc1)CC2
• Canonical SMILES: O=C(CN1CCn2c(C1)cc(n2)CCC(=O)O)NCc1ccc(o1)C(=O)O
• InChI: InChI=1S/C17H20N4O6/c22-15(18-8-13-2-3-14(27-13)17(25)26)10-20-5-6-21-12(9-20)7-11(19-21)1-4-16(23)24/h2-3,7H,1,4-6,8-10H2,(H,18,22)(H,23,24)(H,25,26)
• InChIKey: GDYFXAOUIYRLGO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 2.9683545
• H Acceptors: 7
• H Donor: 3
• LogD (pH = 5.5): -4.767513
• LogD (pH = 7.4): -7.401863
• Log P: -2.6810842
• Molar Refractivity: 103.8381 cm^3
• Polarizability: 35.14816 Å^3
• Polar Surface Area: 137.9 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 8
• H Donor: 3
• Log P: -1.05
• LOG S: -2.36
• Polar Surface Area: 137.9 Å^2
• Rotatable Bonds: 8