methyl 5-[(7-fluoro-2-oxo-1,2-dihydroquinolin-3-yl)methyl]-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazine-2-carboxylate

• ChemBase ID: 762722
• Molecular Formular: C18H17FN4O3
• Molecular Mass: 356.3509832
• Monoisotopic Mass: 356.12846864
• SMILES: c1(nn2c(c1)CN(Cc1c(=O)[nH]c3c(c1)ccc(c3)F)CC2)C(=O)OC
• Canonical SMILES: COC(=O)c1nn2c(c1)CN(CC2)Cc1cc2ccc(cc2[nH]c1=O)F
• InChI: InChI=1S/C18H17FN4O3/c1-26-18(25)16-8-14-10-22(4-5-23(14)21-16)9-12-6-11-2-3-13(19)7-15(11)20-17(12)24/h2-3,6-8H,4-5,9-10H2,1H3,(H,20,24)
• InChIKey: VWSHWDLMPOIENW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 5-[(7-fluoro-2-oxo-1,2-dihydroquinolin-3-yl)methyl]-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazine-2-carboxylate
• IUPAC Traditional name: methyl 5-[(7-fluoro-2-oxo-1H-quinolin-3-yl)methyl]-4H,6H,7H-pyrazolo[1,5-a]pyrazine-2-carboxylate
• Synonyms: methyl 5-[(7-fluoro-2-oxo-1,2-dihydroquinolin-3-yl)methyl]-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazine-2-carboxylate

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.096738
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.4067016
• LogD (pH = 7.4): 1.5704569
• Log P: 1.6535068
• Molar Refractivity: 106.432 cm^3
• Polarizability: 34.806328 Å^3
• Polar Surface Area: 76.46 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 1.34
• LOG S: -2.94
• Polar Surface Area: 80.22 Å^2
• Rotatable Bonds: 4