1-[3-(2-fluorophenyl)-1H-pyrazole-4-carbonyl]-2-(furan-2-yl)azepane

• ChemBase ID: 577430
• Molecular Formular: C20H20FN3O2
• Molecular Mass: 353.3901032
• Monoisotopic Mass: 353.15395512
• SMILES: c1(C(=O)N2C(c3occc3)CCCCC2)c(c2c(F)cccc2)n[nH]c1
• Canonical SMILES: O=C(c1c[nH]nc1c1ccccc1F)N1CCCCCC1c1ccco1
• InChI: InChI=1S/C20H20FN3O2/c21-16-8-4-3-7-14(16)19-15(13-22-23-19)20(25)24-11-5-1-2-9-17(24)18-10-6-12-26-18/h3-4,6-8,10,12-13,17H,1-2,5,9,11H2,(H,22,23)
• InChIKey: FOYQMOYFHPREBP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[3-(2-fluorophenyl)-1H-pyrazole-4-carbonyl]-2-(furan-2-yl)azepane
• IUPAC Traditional name: 1-[3-(2-fluorophenyl)-1H-pyrazole-4-carbonyl]-2-(furan-2-yl)azepane
• Synonyms: 1-{[3-(2-fluorophenyl)-1H-pyrazol-4-yl]carbonyl}-2-(2-furyl)azepane

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.435369
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 3.8905618
• LogD (pH = 7.4): 3.886666
• Log P: 3.8906214
• Molar Refractivity: 97.0145 cm^3
• Polarizability: 37.36252 Å^3
• Polar Surface Area: 62.13 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 3.36
• LOG S: -4.65
• Polar Surface Area: 62.13 Å^2
• Rotatable Bonds: 3