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

• ChemBase ID: 786173
• Molecular Formular: C13H22N4O2S
• Molecular Mass: 298.40438
• Monoisotopic Mass: 298.14634696
• SMILES: n1n(cc(c1)CNC(=O)[C@@H](NC(=O)C)CCSC)CC
• Canonical SMILES: CSCC[C@@H](C(=O)NCc1cnn(c1)CC)NC(=O)C
• InChI: InChI=1S/C13H22N4O2S/c1-4-17-9-11(8-15-17)7-14-13(19)12(5-6-20-3)16-10(2)18/h8-9,12H,4-7H2,1-3H3,(H,14,19)(H,16,18)/t12-/m0/s1
• InChIKey: SMHDWBYTWCXRLJ-LBPRGKRZSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.704434
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -0.18263732
• LogD (pH = 7.4): -0.18256462
• Log P: -0.18256176
• Molar Refractivity: 92.0133 cm^3
• Polarizability: 30.97721 Å^3
• Polar Surface Area: 76.02 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: -0.46
• LOG S: -2.29
• Polar Surface Area: 76.02 Å^2
• Rotatable Bonds: 8