3-(4-fluorophenyl)-3-phenyl-N-(1H-1,2,4-triazol-5-ylmethyl)propanamide

• ChemBase ID: 843889
• Molecular Formular: C18H17FN4O
• Molecular Mass: 324.3521832
• Monoisotopic Mass: 324.1386394
• SMILES: n1c([nH]nc1)CNC(=O)CC(c1ccc(cc1)F)c1ccccc1
• Canonical SMILES: Fc1ccc(cc1)C(c1ccccc1)CC(=O)NCc1ncn[nH]1
• InChI: InChI=1S/C18H17FN4O/c19-15-8-6-14(7-9-15)16(13-4-2-1-3-5-13)10-18(24)20-11-17-21-12-22-23-17/h1-9,12,16H,10-11H2,(H,20,24)(H,21,22,23)
• InChIKey: UZUUIKQDBNQSGD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(4-fluorophenyl)-3-phenyl-N-(1H-1,2,4-triazol-5-ylmethyl)propanamide
• IUPAC Traditional name: 3-(4-fluorophenyl)-3-phenyl-N-(2H-1,2,4-triazol-3-ylmethyl)propanamide
• Synonyms: 3-(4-fluorophenyl)-3-phenyl-N-(1H-1,2,4-triazol-5-ylmethyl)propanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 8.29105
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 2.4503708
• LogD (pH = 7.4): 2.39998
• Log P: 2.4511251
• Molar Refractivity: 90.3466 cm^3
• Polarizability: 33.67553 Å^3
• Polar Surface Area: 70.67 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 2.21
• LOG S: -3.45
• Polar Surface Area: 70.67 Å^2
• Rotatable Bonds: 6