1-[(4-fluorophenyl)methyl]-N-[3-(1H-imidazol-1-yl)propyl]-1H-1,2,3-triazole-4-carboxamide

• ChemBase ID: 353396
• Molecular Formular: C16H17FN6O
• Molecular Mass: 328.3441832
• Monoisotopic Mass: 328.14478741
• SMILES: c1(nnn(c1)Cc1ccc(F)cc1)C(=O)NCCCn1cncc1
• Canonical SMILES: Fc1ccc(cc1)Cn1nnc(c1)C(=O)NCCCn1cncc1
• InChI: InChI=1S/C16H17FN6O/c17-14-4-2-13(3-5-14)10-23-11-15(20-21-23)16(24)19-6-1-8-22-9-7-18-12-22/h2-5,7,9,11-12H,1,6,8,10H2,(H,19,24)
• InChIKey: YRNUCMHATLTWLR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[(4-fluorophenyl)methyl]-N-[3-(1H-imidazol-1-yl)propyl]-1H-1,2,3-triazole-4-carboxamide
• IUPAC Traditional name: 1-[(4-fluorophenyl)methyl]-N-[3-(imidazol-1-yl)propyl]-1,2,3-triazole-4-carboxamide
• Synonyms: 1-(4-fluorobenzyl)-N-[3-(1H-imidazol-1-yl)propyl]-1H-1,2,3-triazole-4-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.722211
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.78162193
• LogD (pH = 7.4): 1.2457747
• Log P: 1.3144584
• Molar Refractivity: 98.5564 cm^3
• Polarizability: 32.12343 Å^3
• Polar Surface Area: 77.63 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 0.89
• LOG S: -4.56
• Polar Surface Area: 77.63 Å^2
• Rotatable Bonds: 7