{[3-(4-fluorophenyl)-1H-pyrazol-4-yl]methyl}[1-(furan-2-yl)ethyl]methylamine

• ChemBase ID: 707894
• Molecular Formular: C17H18FN3O
• Molecular Mass: 299.3427232
• Monoisotopic Mass: 299.14339043
• SMILES: c1(c(n[nH]c1)c1ccc(cc1)F)CN(C(c1occc1)C)C
• Canonical SMILES: CN(C(c1ccco1)C)Cc1c[nH]nc1c1ccc(cc1)F
• InChI: InChI=1S/C17H18FN3O/c1-12(16-4-3-9-22-16)21(2)11-14-10-19-20-17(14)13-5-7-15(18)8-6-13/h3-10,12H,11H2,1-2H3,(H,19,20)
• InChIKey: GEMLDFIWEBCMBG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: {[3-(4-fluorophenyl)-1H-pyrazol-4-yl]methyl}[1-(furan-2-yl)ethyl]methylamine
• IUPAC Traditional name: {[3-(4-fluorophenyl)-1H-pyrazol-4-yl]methyl}[1-(furan-2-yl)ethyl]methylamine
• Synonyms: N-{[3-(4-fluorophenyl)-1H-pyrazol-4-yl]methyl}-1-(2-furyl)-N-methylethanamine

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.501278
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.93806124
• LogD (pH = 7.4): 2.7120876
• Log P: 3.5958989
• Molar Refractivity: 84.691 cm^3
• Polarizability: 33.07467 Å^3
• Polar Surface Area: 45.06 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 3.31
• LOG S: -3.21
• Polar Surface Area: 45.06 Å^2
• Rotatable Bonds: 5