N-[(1S)-3-(methylsulfanyl)-1-[1-phenyl-3-(pyridin-4-yl)-1H-1,2,4-triazol-5-yl]propyl]acetamide

• ChemBase ID: 369064
• Molecular Formular: C19H21N5OS
• Molecular Mass: 367.46794
• Monoisotopic Mass: 367.14668132
• SMILES: c1(nc(nn1c1ccccc1)c1ccncc1)[C@@H](NC(=O)C)CCSC
• Canonical SMILES: CSCC[C@@H](c1nc(nn1c1ccccc1)c1ccncc1)NC(=O)C
• InChI: InChI=1S/C19H21N5OS/c1-14(25)21-17(10-13-26-2)19-22-18(15-8-11-20-12-9-15)23-24(19)16-6-4-3-5-7-16/h3-9,11-12,17H,10,13H2,1-2H3,(H,21,25)/t17-/m0/s1
• InChIKey: TWYYNUVMRVANFX-KRWDZBQOSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(1S)-3-(methylsulfanyl)-1-[1-phenyl-3-(pyridin-4-yl)-1H-1,2,4-triazol-5-yl]propyl]acetamide
• IUPAC Traditional name: N-[(1S)-3-(methylsulfanyl)-1-[2-phenyl-5-(pyridin-4-yl)-1,2,4-triazol-3-yl]propyl]acetamide
• Synonyms: N-[(1S)-3-(methylthio)-1-(1-phenyl-3-pyridin-4-yl-1H-1,2,4-triazol-5-yl)propyl]acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.083137
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.7605338
• LogD (pH = 7.4): 2.7616017
• Log P: 2.7616162
• Molar Refractivity: 115.6748 cm^3
• Polarizability: 41.223766 Å^3
• Polar Surface Area: 72.7 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.85
• LOG S: -4.31
• Polar Surface Area: 72.7 Å^2
• Rotatable Bonds: 7