2-{4-[4-(benzylsulfanyl)phenyl]-1H-pyrazol-1-yl}propanamide

• ChemBase ID: 852805
• Molecular Formular: C19H19N3OS
• Molecular Mass: 337.43866
• Monoisotopic Mass: 337.12488324
• SMILES: n1(ncc(c1)c1ccc(SCc2ccccc2)cc1)C(C(=O)N)C
• Canonical SMILES: CC(n1ncc(c1)c1ccc(cc1)SCc1ccccc1)C(=O)N
• InChI: InChI=1S/C19H19N3OS/c1-14(19(20)23)22-12-17(11-21-22)16-7-9-18(10-8-16)24-13-15-5-3-2-4-6-15/h2-12,14H,13H2,1H3,(H2,20,23)
• InChIKey: NTHHEQKTKSLTCR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{4-[4-(benzylsulfanyl)phenyl]-1H-pyrazol-1-yl}propanamide
• IUPAC Traditional name: 2-{4-[4-(benzylsulfanyl)phenyl]pyrazol-1-yl}propanamide
• Synonyms: 2-{4-[4-(benzylthio)phenyl]-1H-pyrazol-1-yl}propanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.688891
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 3.5370052
• LogD (pH = 7.4): 3.5370479
• Log P: 3.5370486
• Molar Refractivity: 109.919 cm^3
• Polarizability: 39.333344 Å^3
• Polar Surface Area: 60.91 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 1
• Log P: 2.74
• LOG S: -4.0
• Polar Surface Area: 60.91 Å^2
• Rotatable Bonds: 6