N-{[1-(4-fluorophenyl)cyclopentyl]methyl}-1H-1,2,4-triazole-5-carboxamide

• ChemBase ID: 749046
• Molecular Formular: C15H17FN4O
• Molecular Mass: 288.3200832
• Monoisotopic Mass: 288.1386394
• SMILES: c1(ncn[nH]1)C(=O)NCC1(c2ccc(cc2)F)CCCC1
• Canonical SMILES: O=C(c1ncn[nH]1)NCC1(CCCC1)c1ccc(cc1)F
• InChI: InChI=1S/C15H17FN4O/c16-12-5-3-11(4-6-12)15(7-1-2-8-15)9-17-14(21)13-18-10-19-20-13/h3-6,10H,1-2,7-9H2,(H,17,21)(H,18,19,20)
• InChIKey: NHSBYDBLSNSXQF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{[1-(4-fluorophenyl)cyclopentyl]methyl}-1H-1,2,4-triazole-5-carboxamide
• IUPAC Traditional name: N-{[1-(4-fluorophenyl)cyclopentyl]methyl}-2H-1,2,4-triazole-3-carboxamide
• Synonyms: N-{[1-(4-fluorophenyl)cyclopentyl]methyl}-1H-1,2,4-triazole-5-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 6.194631
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 2.2892249
• LogD (pH = 7.4): 1.2791027
• Log P: 2.3669927
• Molar Refractivity: 78.2253 cm^3
• Polarizability: 28.72106 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: -3.3
• Polar Surface Area: 70.67 Å^2
• Rotatable Bonds: 4