{[3-(4-fluorophenyl)-1H-pyrazol-4-yl]methyl}({[5-(oxolan-2-yl)-1,2,4-oxadiazol-3-yl]methyl})amine

• ChemBase ID: 733609
• Molecular Formular: C17H18FN5O2
• Molecular Mass: 343.3555232
• Monoisotopic Mass: 343.14445306
• SMILES: n1c(onc1CNCc1c(n[nH]c1)c1ccc(cc1)F)C1OCCC1
• Canonical SMILES: Fc1ccc(cc1)c1n[nH]cc1CNCc1noc(n1)C1CCCO1
• InChI: InChI=1S/C17H18FN5O2/c18-13-5-3-11(4-6-13)16-12(9-20-22-16)8-19-10-15-21-17(25-23-15)14-2-1-7-24-14/h3-6,9,14,19H,1-2,7-8,10H2,(H,20,22)
• InChIKey: CTPPCOQLTGYQIE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: {[3-(4-fluorophenyl)-1H-pyrazol-4-yl]methyl}({[5-(oxolan-2-yl)-1,2,4-oxadiazol-3-yl]methyl})amine
• IUPAC Traditional name: {[3-(4-fluorophenyl)-1H-pyrazol-4-yl]methyl}({[5-(oxolan-2-yl)-1,2,4-oxadiazol-3-yl]methyl})amine
• Synonyms: 1-[3-(4-fluorophenyl)-1H-pyrazol-4-yl]-N-{[5-(tetrahydrofuran-2-yl)-1,2,4-oxadiazol-3-yl]methyl}methanamine

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.503483
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 1.670863
• LogD (pH = 7.4): 2.5065284
• Log P: 2.5402818
• Molar Refractivity: 90.8938 cm^3
• Polarizability: 34.996403 Å^3
• Polar Surface Area: 88.86 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 2
• Log P: 0.05
• LOG S: -2.05
• Polar Surface Area: 88.86 Å^2
• Rotatable Bonds: 6