5-(2-butyl-2,5-dihydro-1H-pyrrole-1-carbonyl)-3-(2-fluorophenyl)-1H-pyrazole

• ChemBase ID: 441253
• Molecular Formular: C18H20FN3O
• Molecular Mass: 313.3693032
• Monoisotopic Mass: 313.1590405
• SMILES: c1(C(=O)N2C(C=CC2)CCCC)cc(n[nH]1)c1c(F)cccc1
• Canonical SMILES: CCCCC1C=CCN1C(=O)c1[nH]nc(c1)c1ccccc1F
• InChI: InChI=1S/C18H20FN3O/c1-2-3-7-13-8-6-11-22(13)18(23)17-12-16(20-21-17)14-9-4-5-10-15(14)19/h4-6,8-10,12-13H,2-3,7,11H2,1H3,(H,20,21)
• InChIKey: ZHJOMJHKMVUBBF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(2-butyl-2,5-dihydro-1H-pyrrole-1-carbonyl)-3-(2-fluorophenyl)-1H-pyrazole
• IUPAC Traditional name: 3-(2-butyl-2,5-dihydropyrrole-1-carbonyl)-5-(2-fluorophenyl)-2H-pyrazole
• Synonyms: 5-[(2-butyl-2,5-dihydro-1H-pyrrol-1-yl)carbonyl]-3-(2-fluorophenyl)-1H-pyrazole

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.034514
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 3.854996
• LogD (pH = 7.4): 3.8454123
• Log P: 3.8551264
• Molar Refractivity: 89.9697 cm^3
• Polarizability: 34.34138 Å^3
• Polar Surface Area: 48.99 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 1
• Log P: 3.09
• LOG S: -4.12
• Polar Surface Area: 48.99 Å^2
• Rotatable Bonds: 5