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

• ChemBase ID: 329020
• Molecular Formular: C17H19FN6O
• Molecular Mass: 342.3707632
• Monoisotopic Mass: 342.16043748
• SMILES: c1(nnn(c1)Cc1c(F)cccc1)C(=O)NC(CCn1nccc1)C
• Canonical SMILES: CC(NC(=O)c1nnn(c1)Cc1ccccc1F)CCn1cccn1
• InChI: InChI=1S/C17H19FN6O/c1-13(7-10-23-9-4-8-19-23)20-17(25)16-12-24(22-21-16)11-14-5-2-3-6-15(14)18/h2-6,8-9,12-13H,7,10-11H2,1H3,(H,20,25)
• InChIKey: VKLQIWPIAKAQAA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.83642
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.053551
• LogD (pH = 7.4): 2.0536716
• Log P: 2.0536876
• Molar Refractivity: 114.0271 cm^3
• Polarizability: 33.948616 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: 1.56
• LOG S: -4.73
• Polar Surface Area: 77.63 Å^2
• Rotatable Bonds: 7