7-fluoro-3-[(2-{4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl}-1H-imidazol-1-yl)methyl]-1,2-dihydroquinolin-2-one

• ChemBase ID: 444507
• Molecular Formular: C20H19FN6O
• Molecular Mass: 378.4028632
• Monoisotopic Mass: 378.16043748
• SMILES: c1(nn2c(c1)CNCCC2)c1n(Cc2c(=O)[nH]c3c(c2)ccc(c3)F)ccn1
• Canonical SMILES: Fc1ccc2c(c1)[nH]c(=O)c(c2)Cn1ccnc1c1nn2c(c1)CNCCC2
• InChI: InChI=1S/C20H19FN6O/c21-15-3-2-13-8-14(20(28)24-17(13)9-15)12-26-7-5-23-19(26)18-10-16-11-22-4-1-6-27(16)25-18/h2-3,5,7-10,22H,1,4,6,11-12H2,(H,24,28)
• InChIKey: JPXCFERXVGZFAI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 7-fluoro-3-[(2-{4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl}-1H-imidazol-1-yl)methyl]-1,2-dihydroquinolin-2-one
• IUPAC Traditional name: 7-fluoro-3-[(2-{4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl}imidazol-1-yl)methyl]-1H-quinolin-2-one
• Synonyms: 7-fluoro-3-{[2-(5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepin-2-yl)-1H-imidazol-1-yl]methyl}-2(1H)-quinolinone

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.063588
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -1.4232674
• LogD (pH = 7.4): 0.20772353
• Log P: 1.6569179
• Molar Refractivity: 126.9305 cm^3
• Polarizability: 39.23172 Å^3
• Polar Surface Area: 76.77 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 0.63
• LOG S: -2.5
• Polar Surface Area: 80.53 Å^2
• Rotatable Bonds: 3