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

• ChemBase ID: 830592
• Molecular Formular: C16H17FN4O
• Molecular Mass: 300.3307832
• Monoisotopic Mass: 300.1386394
• SMILES: c12nc(cc(c1cccc2F)O)CN(Cc1n[nH]c(c1)C)C
• Canonical SMILES: CN(Cc1n[nH]c(c1)C)Cc1cc(O)c2c(n1)c(F)ccc2
• InChI: InChI=1S/C16H17FN4O/c1-10-6-12(20-19-10)9-21(2)8-11-7-15(22)13-4-3-5-14(17)16(13)18-11/h3-7H,8-9H2,1-2H3,(H,18,22)(H,19,20)
• InChIKey: ZQZSRYYZTJKHBG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.966025
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 2.005569
• LogD (pH = 7.4): 2.2957997
• Log P: 2.302596
• Molar Refractivity: 83.1246 cm^3
• Polarizability: 32.40927 Å^3
• Polar Surface Area: 65.04 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 2.74
• LOG S: -2.72
• Polar Surface Area: 65.04 Å^2
• Rotatable Bonds: 4