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

• ChemBase ID: 334173
• Molecular Formular: C14H17N3OS
• Molecular Mass: 275.36928
• Monoisotopic Mass: 275.10923318
• SMILES: n1(nccc1)c1ccc(CN(C(=O)CSC)C)cc1
• Canonical SMILES: CSCC(=O)N(Cc1ccc(cc1)n1cccn1)C
• InChI: InChI=1S/C14H17N3OS/c1-16(14(18)11-19-2)10-12-4-6-13(7-5-12)17-9-3-8-15-17/h3-9H,10-11H2,1-2H3
• InChIKey: SJMZIFVXMAWDHR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-methyl-2-(methylsulfanyl)-N-{[4-(1H-pyrazol-1-yl)phenyl]methyl}acetamide
• IUPAC Traditional name: N-methyl-2-(methylsulfanyl)-N-{[4-(pyrazol-1-yl)phenyl]methyl}acetamide
• Synonyms: N-methyl-2-(methylthio)-N-[4-(1H-pyrazol-1-yl)benzyl]acetamide

CALCULATED PROPERTIES

JChem

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.8408729
• LogD (pH = 7.4): 1.8409294
• Log P: 1.8409301
• Molar Refractivity: 79.7138 cm^3
• Polarizability: 30.881979 Å^3
• Polar Surface Area: 38.13 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 0
• Log P: 1.66
• LOG S: -2.63
• Polar Surface Area: 38.13 Å^2
• Rotatable Bonds: 5