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

• ChemBase ID: 500689
• Molecular Formular: C14H16FN5O3
• Molecular Mass: 321.3069432
• Monoisotopic Mass: 321.12371762
• SMILES: [nH]1c(n[nH]c1=O)C(NC(=O)CCNC(=O)c1ccc(cc1)F)C
• Canonical SMILES: O=C(NC(c1n[nH]c(=O)[nH]1)C)CCNC(=O)c1ccc(cc1)F
• InChI: InChI=1S/C14H16FN5O3/c1-8(12-18-14(23)20-19-12)17-11(21)6-7-16-13(22)9-2-4-10(15)5-3-9/h2-5,8H,6-7H2,1H3,(H,16,22)(H,17,21)(H2,18,19,20,23)
• InChIKey: LIYFTBYZPIBWOV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 8.382595
• H Acceptors: 4
• H Donor: 4
• LogD (pH = 5.5): 0.031702284
• LogD (pH = 7.4): -0.0073902877
• Log P: 0.03222846
• Molar Refractivity: 78.8528 cm^3
• Polarizability: 29.465275 Å^3
• Polar Surface Area: 111.69 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 4
• Log P: 0.03
• LOG S: -2.88
• Polar Surface Area: 119.74 Å^2
• Rotatable Bonds: 6