6-fluoro-2-oxo-N-{4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-ylmethyl}-1,2-dihydroquinoline-4-carboxamide

• ChemBase ID: 572633
• Molecular Formular: C18H18FN5O2
• Molecular Mass: 355.3662232
• Monoisotopic Mass: 355.14445306
• SMILES: c1(c2c([nH]c(=O)c1)ccc(c2)F)C(=O)NCc1nn2c(c1)CNCCC2
• Canonical SMILES: Fc1ccc2c(c1)c(cc(=O)[nH]2)C(=O)NCc1nn2c(c1)CNCCC2
• InChI: InChI=1S/C18H18FN5O2/c19-11-2-3-16-14(6-11)15(8-17(25)22-16)18(26)21-9-12-7-13-10-20-4-1-5-24(13)23-12/h2-3,6-8,20H,1,4-5,9-10H2,(H,21,26)(H,22,25)
• InChIKey: GDEXQUPXQPVRMQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-fluoro-2-oxo-N-{4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-ylmethyl}-1,2-dihydroquinoline-4-carboxamide
• IUPAC Traditional name: 6-fluoro-2-oxo-N-{4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-ylmethyl}-1H-quinoline-4-carboxamide
• Synonyms: 6-fluoro-2-oxo-N-(5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepin-2-ylmethyl)-1,2-dihydroquinoline-4-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.459819
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): -2.6373062
• LogD (pH = 7.4): -1.008807
• Log P: 0.24825475
• Molar Refractivity: 107.2294 cm^3
• Polarizability: 35.233772 Å^3
• Polar Surface Area: 88.05 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 3
• Log P: -0.01
• LOG S: -3.09
• Polar Surface Area: 91.81 Å^2
• Rotatable Bonds: 3