2-({[1-(3-fluorophenyl)-3-(5-methylfuran-2-yl)-1H-pyrazol-4-yl]methyl}(methyl)amino)ethan-1-ol

• ChemBase ID: 864974
• Molecular Formular: C18H20FN3O2
• Molecular Mass: 329.3687032
• Monoisotopic Mass: 329.15395512
• SMILES: c1(c(nn(c1)c1cc(F)ccc1)c1oc(cc1)C)CN(CCO)C
• Canonical SMILES: OCCN(Cc1cn(nc1c1ccc(o1)C)c1cccc(c1)F)C
• InChI: InChI=1S/C18H20FN3O2/c1-13-6-7-17(24-13)18-14(11-21(2)8-9-23)12-22(20-18)16-5-3-4-15(19)10-16/h3-7,10,12,23H,8-9,11H2,1-2H3
• InChIKey: CWGPUDHTQXHCNW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-({[1-(3-fluorophenyl)-3-(5-methylfuran-2-yl)-1H-pyrazol-4-yl]methyl}(methyl)amino)ethan-1-ol
• IUPAC Traditional name: 2-({[1-(3-fluorophenyl)-3-(5-methylfuran-2-yl)pyrazol-4-yl]methyl}(methyl)amino)ethanol
• Synonyms: 2-[{[1-(3-fluorophenyl)-3-(5-methyl-2-furyl)-1H-pyrazol-4-yl]methyl}(methyl)amino]ethanol

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.593179
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.09686522
• LogD (pH = 7.4): 1.6605767
• Log P: 2.7459447
• Molar Refractivity: 91.7759 cm^3
• Polarizability: 36.154053 Å^3
• Polar Surface Area: 54.43 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 3.35
• LOG S: -3.46
• Polar Surface Area: 54.43 Å^2
• Rotatable Bonds: 6