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

• ChemBase ID: 407252
• Molecular Formular: C15H19FN4O2S
• Molecular Mass: 338.4003632
• Monoisotopic Mass: 338.12127509
• SMILES: c1(nnn(c1)Cc1c(F)cccc1)C(=O)N[C@@H](CCSC)CO
• Canonical SMILES: CSCC[C@H](NC(=O)c1nnn(c1)Cc1ccccc1F)CO
• InChI: InChI=1S/C15H19FN4O2S/c1-23-7-6-12(10-21)17-15(22)14-9-20(19-18-14)8-11-4-2-3-5-13(11)16/h2-5,9,12,21H,6-8,10H2,1H3,(H,17,22)/t12-/m0/s1
• InChIKey: PPMLKDKJJMOSET-LBPRGKRZSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.804138
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.7254728
• LogD (pH = 7.4): 1.725458
• Log P: 1.7254732
• Molar Refractivity: 99.5503 cm^3
• Polarizability: 33.09078 Å^3
• Polar Surface Area: 80.04 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 1.05
• LOG S: -4.04
• Polar Surface Area: 80.04 Å^2
• Rotatable Bonds: 7