8-fluoro-2-({[1-(3-methyl-1H-pyrazol-5-yl)propan-2-yl]amino}methyl)quinolin-4-ol

• ChemBase ID: 465097
• Molecular Formular: C17H19FN4O
• Molecular Mass: 314.3573632
• Monoisotopic Mass: 314.15428947
• SMILES: c12c(c(cc(n1)CNC(Cc1[nH]nc(c1)C)C)O)cccc2F
• Canonical SMILES: CC(Cc1[nH]nc(c1)C)NCc1cc(O)c2c(n1)c(F)ccc2
• InChI: InChI=1S/C17H19FN4O/c1-10(6-12-7-11(2)21-22-12)19-9-13-8-16(23)14-4-3-5-15(18)17(14)20-13/h3-5,7-8,10,19H,6,9H2,1-2H3,(H,20,23)(H,21,22)
• InChIKey: PPUADYZIGCOYOF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 8-fluoro-2-({[1-(3-methyl-1H-pyrazol-5-yl)propan-2-yl]amino}methyl)quinolin-4-ol
• IUPAC Traditional name: 8-fluoro-2-({[1-(5-methyl-2H-pyrazol-3-yl)propan-2-yl]amino}methyl)quinolin-4-ol
• Synonyms: 8-fluoro-2-({[1-methyl-2-(3-methyl-1H-pyrazol-5-yl)ethyl]amino}methyl)quinolin-4-ol

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.979686
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): -0.48795325
• LogD (pH = 7.4): 1.2329013
• Log P: 2.0458336
• Molar Refractivity: 86.9556 cm^3
• Polarizability: 34.172413 Å^3
• Polar Surface Area: 73.83 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 3
• Log P: 2.82
• LOG S: -2.89
• Polar Surface Area: 73.83 Å^2
• Rotatable Bonds: 5