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

• ChemBase ID: 713663
• Molecular Formular: C13H15FN4O
• Molecular Mass: 262.2828032
• Monoisotopic Mass: 262.12298934
• SMILES: n1(c(ncn1)C(NC(=O)CC)C)c1c(F)cccc1
• Canonical SMILES: CCC(=O)NC(c1ncnn1c1ccccc1F)C
• InChI: InChI=1S/C13H15FN4O/c1-3-12(19)17-9(2)13-15-8-16-18(13)11-7-5-4-6-10(11)14/h4-9H,3H2,1-2H3,(H,17,19)
• InChIKey: JODYJMCJFRONCP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.271652
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.8023132
• LogD (pH = 7.4): 1.8023229
• Log P: 1.8023282
• Molar Refractivity: 70.1752 cm^3
• Polarizability: 26.622238 Å^3
• Polar Surface Area: 59.81 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 1.38
• LOG S: -2.29
• Polar Surface Area: 59.81 Å^2
• Rotatable Bonds: 4