N-[(1S)-1-{3-cyclopropyl-1-[(4-fluorophenyl)methyl]-1H-1,2,4-triazol-5-yl}-3-(methylsulfanyl)propyl]acetamide

• ChemBase ID: 572370
• Molecular Formular: C18H23FN4OS
• Molecular Mass: 362.4648232
• Monoisotopic Mass: 362.1576606
• SMILES: n1c(n(nc1C1CC1)Cc1ccc(F)cc1)[C@@H](NC(=O)C)CCSC
• Canonical SMILES: CSCC[C@@H](c1nc(nn1Cc1ccc(cc1)F)C1CC1)NC(=O)C
• InChI: InChI=1S/C18H23FN4OS/c1-12(24)20-16(9-10-25-2)18-21-17(14-5-6-14)22-23(18)11-13-3-7-15(19)8-4-13/h3-4,7-8,14,16H,5-6,9-11H2,1-2H3,(H,20,24)/t16-/m0/s1
• InChIKey: BLLNTGHWYRNLAG-INIZCTEOSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(1S)-1-{3-cyclopropyl-1-[(4-fluorophenyl)methyl]-1H-1,2,4-triazol-5-yl}-3-(methylsulfanyl)propyl]acetamide
• IUPAC Traditional name: N-[(1S)-1-{5-cyclopropyl-2-[(4-fluorophenyl)methyl]-1,2,4-triazol-3-yl}-3-(methylsulfanyl)propyl]acetamide
• Synonyms: N-[(1S)-1-[3-cyclopropyl-1-(4-fluorobenzyl)-1H-1,2,4-triazol-5-yl]-3-(methylthio)propyl]acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.387759
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.088456
• LogD (pH = 7.4): 3.0884721
• Log P: 3.0884767
• Molar Refractivity: 109.8149 cm^3
• Polarizability: 37.32327 Å^3
• Polar Surface Area: 59.81 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 1.59
• LOG S: -3.2
• Polar Surface Area: 59.81 Å^2
• Rotatable Bonds: 8