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

• ChemBase ID: 618208
• Molecular Formular: C14H16FN5O2S
• Molecular Mass: 337.3725432
• Monoisotopic Mass: 337.100874
• SMILES: n1[nH]c(cn1)SCCNC(=O)CCNC(=O)c1c(F)cccc1
• Canonical SMILES: O=C(CCNC(=O)c1ccccc1F)NCCSc1cnn[nH]1
• InChI: InChI=1S/C14H16FN5O2S/c15-11-4-2-1-3-10(11)14(22)17-6-5-12(21)16-7-8-23-13-9-18-20-19-13/h1-4,9H,5-8H2,(H,16,21)(H,17,22)(H,18,19,20)
• InChIKey: WPDPFIJAZQPMEG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

供应商提供(Chembridge)

• Log P: 0.74
• LOG S: -2.29
• Polar Surface Area: 99.77 Å^2
• Rotatable Bonds: 8
• H Acceptors: 4
• H Donor: 3

JChem

• Molar Refractivity: 86.1012 cm^3
• Polarizability: 31.952444 Å^3
• Polar Surface Area: 99.77 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true
• Acid pKa: 7.563878
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): 0.5012015
• LogD (pH = 7.4): 0.28528997
• Log P: 0.5048454