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

• ChemBase ID: 407025
• Molecular Formular: C21H19FN6O
• Molecular Mass: 390.4135632
• Monoisotopic Mass: 390.16043748
• SMILES: c1(nnn(c1)Cc1c(F)cccc1)C(=O)NCc1cn(nc1)Cc1ccccc1
• Canonical SMILES: O=C(c1nnn(c1)Cc1ccccc1F)NCc1cnn(c1)Cc1ccccc1
• InChI: InChI=1S/C21H19FN6O/c22-19-9-5-4-8-18(19)14-28-15-20(25-26-28)21(29)23-10-17-11-24-27(13-17)12-16-6-2-1-3-7-16/h1-9,11,13,15H,10,12,14H2,(H,23,29)
• InChIKey: VYSWYFCCQRADQJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Rotatable Bonds: 7
• Lipinski's Rule of Five: true
• Acid pKa: 11.595681
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 3.2243097
• LogD (pH = 7.4): 3.2243526
• Log P: 3.224378
• Molar Refractivity: 129.8791 cm^3
• Polarizability: 39.736305 Å^3
• Polar Surface Area: 77.63 Å^2

供应商提供(Chembridge)

• Rotatable Bonds: 7
• H Acceptors: 6
• H Donor: 1
• Log P: 2.48
• LOG S: -5.98
• Polar Surface Area: 77.63 Å^2