8-fluoro-2-({2-methyl-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-5-yl}methyl)quinolin-4-ol

• ChemBase ID: 615200
• Molecular Formular: C18H19FN4O
• Molecular Mass: 326.3680632
• Monoisotopic Mass: 326.15428947
• SMILES: c12n(nc(c1)C)CCCN(C2)Cc1nc2c(c(c1)O)cccc2F
• Canonical SMILES: Cc1nn2c(c1)CN(CCC2)Cc1cc(O)c2c(n1)c(F)ccc2
• InChI: InChI=1S/C18H19FN4O/c1-12-8-14-11-22(6-3-7-23(14)21-12)10-13-9-17(24)15-4-2-5-16(19)18(15)20-13/h2,4-5,8-9H,3,6-7,10-11H2,1H3,(H,20,24)
• InChIKey: NVHCUBXQTOSTKI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 8-fluoro-2-({2-methyl-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-5-yl}methyl)quinolin-4-ol
• IUPAC Traditional name: 8-fluoro-2-({2-methyl-4H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-5-yl}methyl)quinolin-4-ol
• Synonyms: 8-fluoro-2-[(2-methyl-7,8-dihydro-4H-pyrazolo[1,5-a][1,4]diazepin-5(6H)-yl)methyl]quinolin-4-ol

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.966281
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.64814
• LogD (pH = 7.4): 2.0739746
• Log P: 2.085045
• Molar Refractivity: 101.0785 cm^3
• Polarizability: 35.281483 Å^3
• Polar Surface Area: 54.18 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.34
• LOG S: -2.57
• Polar Surface Area: 54.18 Å^2
• Rotatable Bonds: 2