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

• ChemBase ID: 678899
• Molecular Formular: C15H18FN5O2
• Molecular Mass: 319.3341232
• Monoisotopic Mass: 319.14445306
• SMILES: n1(ncnc1)C(CNC(=O)CCNC(=O)c1c(F)cccc1)C
• Canonical SMILES: O=C(NCC(n1cncn1)C)CCNC(=O)c1ccccc1F
• InChI: InChI=1S/C15H18FN5O2/c1-11(21-10-17-9-20-21)8-19-14(22)6-7-18-15(23)12-4-2-3-5-13(12)16/h2-5,9-11H,6-8H2,1H3,(H,18,23)(H,19,22)
• InChIKey: RSSBNERWWYXYCT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.231455
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.28140578
• LogD (pH = 7.4): 0.28162652
• Log P: 0.28162992
• Molar Refractivity: 94.3377 cm^3
• Polarizability: 30.710115 Å^3
• Polar Surface Area: 88.91 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 0.57
• LOG S: -2.02
• Polar Surface Area: 88.91 Å^2
• Rotatable Bonds: 7