4-{[3-(3,5-dimethyl-1H-pyrazol-1-yl)phenyl]methyl}piperazine-1-sulfonamide

• ChemBase ID: 605895
• Molecular Formular: C16H23N5O2S
• Molecular Mass: 349.45112
• Monoisotopic Mass: 349.157246
• SMILES: S(=O)(=O)(N1CCN(Cc2cc(n3nc(cc3C)C)ccc2)CC1)N
• Canonical SMILES: Cc1nn(c(c1)C)c1cccc(c1)CN1CCN(CC1)S(=O)(=O)N
• InChI: InChI=1S/C16H23N5O2S/c1-13-10-14(2)21(18-13)16-5-3-4-15(11-16)12-19-6-8-20(9-7-19)24(17,22)23/h3-5,10-11H,6-9,12H2,1-2H3,(H2,17,22,23)
• InChIKey: HUNWGTVBMRDLBD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-{[3-(3,5-dimethyl-1H-pyrazol-1-yl)phenyl]methyl}piperazine-1-sulfonamide
• IUPAC Traditional name: 4-{[3-(3,5-dimethylpyrazol-1-yl)phenyl]methyl}piperazine-1-sulfonamide
• Synonyms: 4-[3-(3,5-dimethyl-1H-pyrazol-1-yl)benzyl]piperazine-1-sulfonamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.418282
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -0.48064888
• LogD (pH = 7.4): 0.40559274
• Log P: 0.44439092
• Molar Refractivity: 95.4006 cm^3
• Polarizability: 37.76829 Å^3
• Polar Surface Area: 84.46 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 0.51
• LOG S: -1.18
• Polar Surface Area: 84.46 Å^2
• Rotatable Bonds: 3