3-[(2-fluorophenyl)formamido]-N-[1-(1H-1,2,4-triazol-5-yl)ethyl]propanamide

• ChemBase ID: 837211
• Molecular Formular: C14H16FN5O2
• Molecular Mass: 305.3075432
• Monoisotopic Mass: 305.128803
• SMILES: c1(ncn[nH]1)C(NC(=O)CCNC(=O)c1c(F)cccc1)C
• Canonical SMILES: O=C(NC(c1ncn[nH]1)C)CCNC(=O)c1ccccc1F
• InChI: InChI=1S/C14H16FN5O2/c1-9(13-17-8-18-20-13)19-12(21)6-7-16-14(22)10-4-2-3-5-11(10)15/h2-5,8-9H,6-7H2,1H3,(H,16,22)(H,19,21)(H,17,18,20)
• InChIKey: NFNUXAFCMJMVNT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[(2-fluorophenyl)formamido]-N-[1-(1H-1,2,4-triazol-5-yl)ethyl]propanamide
• IUPAC Traditional name: 3-[(2-fluorophenyl)formamido]-N-[1-(2H-1,2,4-triazol-3-yl)ethyl]propanamide
• Synonyms: 2-fluoro-N-(3-oxo-3-{[1-(1H-1,2,4-triazol-5-yl)ethyl]amino}propyl)benzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 8.223568
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): 0.30520275
• LogD (pH = 7.4): 0.24691069
• Log P: 0.30606177
• Molar Refractivity: 79.0474 cm^3
• Polarizability: 28.885231 Å^3
• Polar Surface Area: 99.77 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 3
• Log P: -0.01
• LOG S: -2.73
• Polar Surface Area: 99.77 Å^2
• Rotatable Bonds: 6