5-(5-phenoxyfuran-2-carbonyl)-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazine-2-carboxylic acid

• ChemBase ID: 412626
• Molecular Formular: C18H15N3O5
• Molecular Mass: 353.3288
• Monoisotopic Mass: 353.1011706
• SMILES: c1(nn2c(c1)CN(C(=O)c1oc(cc1)Oc1ccccc1)CC2)C(=O)O
• Canonical SMILES: O=C(N1CCn2c(C1)cc(n2)C(=O)O)c1ccc(o1)Oc1ccccc1
• InChI: InChI=1S/C18H15N3O5/c22-17(15-6-7-16(26-15)25-13-4-2-1-3-5-13)20-8-9-21-12(11-20)10-14(19-21)18(23)24/h1-7,10H,8-9,11H2,(H,23,24)
• InChIKey: MTPMMMRVSXHJQE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(5-phenoxyfuran-2-carbonyl)-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazine-2-carboxylic acid
• IUPAC Traditional name: 5-(5-phenoxyfuran-2-carbonyl)-4H,6H,7H-pyrazolo[1,5-a]pyrazine-2-carboxylic acid
• Synonyms: 5-(5-phenoxy-2-furoyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazine-2-carboxylic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.1645126
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.4454226
• LogD (pH = 7.4): -1.586203
• Log P: 1.8653057
• Molar Refractivity: 101.1235 cm^3
• Polarizability: 34.006172 Å^3
• Polar Surface Area: 97.8 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 2.55
• LOG S: -3.95
• Polar Surface Area: 97.8 Å^2
• Rotatable Bonds: 4