6-fluoro-2-({[(1-propyl-1H-pyrazol-4-yl)methyl]amino}methyl)quinolin-4-ol

• ChemBase ID: 324716
• Molecular Formular: C17H19FN4O
• Molecular Mass: 314.3573632
• Monoisotopic Mass: 314.15428947
• SMILES: c12c(nc(cc1O)CNCc1cn(nc1)CCC)ccc(c2)F
• Canonical SMILES: CCCn1ncc(c1)CNCc1cc(O)c2c(n1)ccc(c2)F
• InChI: InChI=1S/C17H19FN4O/c1-2-5-22-11-12(9-20-22)8-19-10-14-7-17(23)15-6-13(18)3-4-16(15)21-14/h3-4,6-7,9,11,19H,2,5,8,10H2,1H3,(H,21,23)
• InChIKey: RWKYKCYWFWUSJX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-fluoro-2-({[(1-propyl-1H-pyrazol-4-yl)methyl]amino}methyl)quinolin-4-ol
• IUPAC Traditional name: 6-fluoro-2-({[(1-propylpyrazol-4-yl)methyl]amino}methyl)quinolin-4-ol
• Synonyms: 6-fluoro-2-({[(1-propyl-1H-pyrazol-4-yl)methyl]amino}methyl)quinolin-4-ol

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.957214
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.0232557
• LogD (pH = 7.4): 2.4499104
• Log P: 2.6415212
• Molar Refractivity: 97.691 cm^3
• Polarizability: 34.24151 Å^3
• Polar Surface Area: 62.97 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 2.74
• LOG S: -2.83
• Polar Surface Area: 62.97 Å^2
• Rotatable Bonds: 6