3-[(2-fluorophenyl)formamido]-N-[3-(1H-1,2,4-triazol-1-yl)propyl]propanamide

• ChemBase ID: 733194
• Molecular Formular: C15H18FN5O2
• Molecular Mass: 319.3341232
• Monoisotopic Mass: 319.14445306
• SMILES: c1(C(=O)NCCC(=O)NCCCn2ncnc2)c(F)cccc1
• Canonical SMILES: O=C(CCNC(=O)c1ccccc1F)NCCCn1cncn1
• InChI: InChI=1S/C15H18FN5O2/c16-13-5-2-1-4-12(13)15(23)19-8-6-14(22)18-7-3-9-21-11-17-10-20-21/h1-2,4-5,10-11H,3,6-9H2,(H,18,22)(H,19,23)
• InChIKey: ZPRCACNSOQFQTJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[(2-fluorophenyl)formamido]-N-[3-(1H-1,2,4-triazol-1-yl)propyl]propanamide
• IUPAC Traditional name: 3-[(2-fluorophenyl)formamido]-N-[3-(1,2,4-triazol-1-yl)propyl]propanamide
• Synonyms: 2-fluoro-N-(3-oxo-3-{[3-(1H-1,2,4-triazol-1-yl)propyl]amino}propyl)benzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.235746
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -0.07523038
• LogD (pH = 7.4): -0.07498901
• Log P: -0.07498536
• Molar Refractivity: 94.7843 cm^3
• Polarizability: 30.710283 Å^3
• Polar Surface Area: 88.91 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 0.44
• LOG S: -1.9
• Polar Surface Area: 88.91 Å^2
• Rotatable Bonds: 8