2-({[3-(3,5-dimethyl-1H-pyrazol-4-yl)propyl]amino}methyl)-6-fluoroquinolin-4-ol

• ChemBase ID: 327004
• Molecular Formular: C18H21FN4O
• Molecular Mass: 328.3839432
• Monoisotopic Mass: 328.16993953
• SMILES: n1[nH]c(c(c1C)CCCNCc1nc2c(c(c1)O)cc(cc2)F)C
• Canonical SMILES: Fc1ccc2c(c1)c(O)cc(n2)CNCCCc1c(C)n[nH]c1C
• InChI: InChI=1S/C18H21FN4O/c1-11-15(12(2)23-22-11)4-3-7-20-10-14-9-18(24)16-8-13(19)5-6-17(16)21-14/h5-6,8-9,20H,3-4,7,10H2,1-2H3,(H,21,24)(H,22,23)
• InChIKey: HAWQMYOZAVJAAU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-({[3-(3,5-dimethyl-1H-pyrazol-4-yl)propyl]amino}methyl)-6-fluoroquinolin-4-ol
• IUPAC Traditional name: 2-({[3-(3,5-dimethyl-1H-pyrazol-4-yl)propyl]amino}methyl)-6-fluoroquinolin-4-ol
• Synonyms: 2-({[3-(3,5-dimethyl-1H-pyrazol-4-yl)propyl]amino}methyl)-6-fluoroquinolin-4-ol

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.96081
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): -0.05634163
• LogD (pH = 7.4): 1.6380398
• Log P: 2.5521026
• Molar Refractivity: 92.2996 cm^3
• Polarizability: 35.93038 Å^3
• Polar Surface Area: 73.83 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 3
• Log P: 2.91
• LOG S: -3.07
• Polar Surface Area: 73.83 Å^2
• Rotatable Bonds: 6