7-fluoro-N-[1-(1H-imidazol-1-yl)butan-2-yl]-2-(1H-pyrazol-4-yl)quinoline-4-carboxamide

• ChemBase ID: 729549
• Molecular Formular: C20H19FN6O
• Molecular Mass: 378.4028632
• Monoisotopic Mass: 378.16043748
• SMILES: c1(C(=O)NC(Cn2cncc2)CC)c2c(nc(c3c[nH]nc3)c1)cc(cc2)F
• Canonical SMILES: CCC(NC(=O)c1cc(nc2c1ccc(c2)F)c1c[nH]nc1)Cn1cncc1
• InChI: InChI=1S/C20H19FN6O/c1-2-15(11-27-6-5-22-12-27)25-20(28)17-8-18(13-9-23-24-10-13)26-19-7-14(21)3-4-16(17)19/h3-10,12,15H,2,11H2,1H3,(H,23,24)(H,25,28)
• InChIKey: OJUGNJJESYIIBK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 7-fluoro-N-[1-(1H-imidazol-1-yl)butan-2-yl]-2-(1H-pyrazol-4-yl)quinoline-4-carboxamide
• IUPAC Traditional name: 7-fluoro-N-[1-(imidazol-1-yl)butan-2-yl]-2-(1H-pyrazol-4-yl)quinoline-4-carboxamide
• Synonyms: 7-fluoro-N-[1-(1H-imidazol-1-ylmethyl)propyl]-2-(1H-pyrazol-4-yl)quinoline-4-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.2395735
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.9996762
• LogD (pH = 7.4): 2.4641
• Log P: 2.5312028
• Molar Refractivity: 103.5057 cm^3
• Polarizability: 40.964565 Å^3
• Polar Surface Area: 88.49 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: 2.86
• LOG S: -4.4
• Polar Surface Area: 88.49 Å^2
• Rotatable Bonds: 6