3-(3-fluorophenyl)-N-{[4-(5-methyl-1,2,4-oxadiazol-3-yl)phenyl]methyl}-1H-pyrazole-4-carboxamide

• ChemBase ID: 512248
• Molecular Formular: C20H16FN5O2
• Molecular Mass: 377.3717432
• Monoisotopic Mass: 377.128803
• SMILES: c1(c(n[nH]c1)c1cc(F)ccc1)C(=O)NCc1ccc(c2nc(on2)C)cc1
• Canonical SMILES: Fc1cccc(c1)c1n[nH]cc1C(=O)NCc1ccc(cc1)c1noc(n1)C
• InChI: InChI=1S/C20H16FN5O2/c1-12-24-19(26-28-12)14-7-5-13(6-8-14)10-22-20(27)17-11-23-25-18(17)15-3-2-4-16(21)9-15/h2-9,11H,10H2,1H3,(H,22,27)(H,23,25)
• InChIKey: DMHNNBKAXDRYTC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(3-fluorophenyl)-N-{[4-(5-methyl-1,2,4-oxadiazol-3-yl)phenyl]methyl}-1H-pyrazole-4-carboxamide
• IUPAC Traditional name: 3-(3-fluorophenyl)-N-{[4-(5-methyl-1,2,4-oxadiazol-3-yl)phenyl]methyl}-1H-pyrazole-4-carboxamide
• Synonyms: 3-(3-fluorophenyl)-N-[4-(5-methyl-1,2,4-oxadiazol-3-yl)benzyl]-1H-pyrazole-4-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.668252
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 3.5942054
• LogD (pH = 7.4): 3.5919416
• Log P: 3.5942578
• Molar Refractivity: 113.7816 cm^3
• Polarizability: 39.164192 Å^3
• Polar Surface Area: 96.7 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 3.16
• LOG S: -4.65
• Polar Surface Area: 96.7 Å^2
• Rotatable Bonds: 5