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

• ChemBase ID: 650340
• Molecular Formular: C21H24N4O2S
• Molecular Mass: 396.50586
• Monoisotopic Mass: 396.16199703
• SMILES: n1(nnc(c1)C(=O)N[C@@H](CCSC)CO)C(c1ccccc1)c1ccccc1
• Canonical SMILES: CSCC[C@H](NC(=O)c1nnn(c1)C(c1ccccc1)c1ccccc1)CO
• InChI: InChI=1S/C21H24N4O2S/c1-28-13-12-18(15-26)22-21(27)19-14-25(24-23-19)20(16-8-4-2-5-9-16)17-10-6-3-7-11-17/h2-11,14,18,20,26H,12-13,15H2,1H3,(H,22,27)/t18-/m0/s1
• InChIKey: HRSAGZFOFHLUSJ-SFHVURJKSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.787976
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 3.367011
• LogD (pH = 7.4): 3.3669956
• Log P: 3.3670113
• Molar Refractivity: 123.6167 cm^3
• Polarizability: 42.931297 Å^3
• Polar Surface Area: 80.04 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 2.25
• LOG S: -5.55
• Polar Surface Area: 80.04 Å^2
• Rotatable Bonds: 8