(2S)-2-acetamido-N-methyl-4-(methylsulfanyl)-N-{[4-(1H-pyrazol-1-yl)phenyl]methyl}butanamide

• ChemBase ID: 821100
• Molecular Formular: C18H24N4O2S
• Molecular Mass: 360.47376
• Monoisotopic Mass: 360.16199703
• SMILES: C(=O)(N(Cc1ccc(n2nccc2)cc1)C)[C@@H](NC(=O)C)CCSC
• Canonical SMILES: CSCC[C@@H](C(=O)N(Cc1ccc(cc1)n1cccn1)C)NC(=O)C
• InChI: InChI=1S/C18H24N4O2S/c1-14(23)20-17(9-12-25-3)18(24)21(2)13-15-5-7-16(8-6-15)22-11-4-10-19-22/h4-8,10-11,17H,9,12-13H2,1-3H3,(H,20,23)/t17-/m0/s1
• InChIKey: JPKHVJGTVJIIEV-KRWDZBQOSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-2-acetamido-N-methyl-4-(methylsulfanyl)-N-{[4-(1H-pyrazol-1-yl)phenyl]methyl}butanamide
• IUPAC Traditional name: (2S)-2-acetamido-N-methyl-4-(methylsulfanyl)-N-{[4-(pyrazol-1-yl)phenyl]methyl}butanamide
• Synonyms: N~2~-acetyl-N~1~-methyl-N~1~-[4-(1H-pyrazol-1-yl)benzyl]-L-methioninamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.833318
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.3422076
• LogD (pH = 7.4): 1.3422626
• Log P: 1.3422648
• Molar Refractivity: 101.6197 cm^3
• Polarizability: 39.45098 Å^3
• Polar Surface Area: 67.23 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: 1.25
• LOG S: -2.9
• Polar Surface Area: 67.23 Å^2
• Rotatable Bonds: 8