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

• ChemBase ID: 721941
• Molecular Formular: C15H16FN7O
• Molecular Mass: 329.3322432
• Monoisotopic Mass: 329.14003639
• SMILES: c1(nnn(c1)Cc1c(F)cccc1)C(=O)NC(Cn1ncnc1)C
• Canonical SMILES: CC(NC(=O)c1nnn(c1)Cc1ccccc1F)Cn1cncn1
• InChI: InChI=1S/C15H16FN7O/c1-11(6-23-10-17-9-18-23)19-15(24)14-8-22(21-20-14)7-12-4-2-3-5-13(12)16/h2-5,8-11H,6-7H2,1H3,(H,19,24)
• InChIKey: QKCQTTCOFYANKH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.816277
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 1.3069698
• LogD (pH = 7.4): 1.3071903
• Log P: 1.3072081
• Molar Refractivity: 108.3358 cm^3
• Polarizability: 31.286236 Å^3
• Polar Surface Area: 90.52 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 1
• Log P: 0.79
• LOG S: -3.43
• Polar Surface Area: 90.52 Å^2
• Rotatable Bonds: 6