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

• ChemBase ID: 669308
• Molecular Formular: C18H17FN4O
• Molecular Mass: 324.3521832
• Monoisotopic Mass: 324.1386394
• SMILES: c1(nc([nH]n1)C)C(NC(=O)c1cc(c2ccc(cc2)F)ccc1)C
• Canonical SMILES: Fc1ccc(cc1)c1cccc(c1)C(=O)NC(c1n[nH]c(n1)C)C
• InChI: InChI=1S/C18H17FN4O/c1-11(17-21-12(2)22-23-17)20-18(24)15-5-3-4-14(10-15)13-6-8-16(19)9-7-13/h3-11H,1-2H3,(H,20,24)(H,21,22,23)
• InChIKey: IUOOEDIWWIIWJH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(4-fluorophenyl)-N-[1-(5-methyl-1H-1,2,4-triazol-3-yl)ethyl]benzamide
• IUPAC Traditional name: 3-(4-fluorophenyl)-N-[1-(5-methyl-1H-1,2,4-triazol-3-yl)ethyl]benzamide
• Synonyms: 4'-fluoro-N-[1-(5-methyl-1H-1,2,4-triazol-3-yl)ethyl]biphenyl-3-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.027063
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 3.3830624
• LogD (pH = 7.4): 3.37363
• Log P: 3.3834765
• Molar Refractivity: 91.3051 cm^3
• Polarizability: 34.71357 Å^3
• Polar Surface Area: 70.67 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 2.34
• LOG S: -3.56
• Polar Surface Area: 70.67 Å^2
• Rotatable Bonds: 4