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

• ChemBase ID: 314728
• Molecular Formular: C17H16FN5O
• Molecular Mass: 325.3402432
• Monoisotopic Mass: 325.13388838
• SMILES: c1(nnn(c1)Cc1c(F)cccc1)C(=O)NCc1ncccc1C
• Canonical SMILES: O=C(c1nnn(c1)Cc1ccccc1F)NCc1ncccc1C
• InChI: InChI=1S/C17H16FN5O/c1-12-5-4-8-19-15(12)9-20-17(24)16-11-23(22-21-16)10-13-6-2-3-7-14(13)18/h2-8,11H,9-10H2,1H3,(H,20,24)
• InChIKey: NEYIKBGXQQTIRV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.584724
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.3913577
• LogD (pH = 7.4): 2.4484572
• Log P: 2.4492657
• Molar Refractivity: 98.7252 cm^3
• Polarizability: 32.458004 Å^3
• Polar Surface Area: 72.7 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 1.55
• LOG S: -4.52
• Polar Surface Area: 72.7 Å^2
• Rotatable Bonds: 5