3-[4-(2-methylphenyl)-1H-pyrazol-5-yl]-1-[4-(methylsulfanyl)benzoyl]piperidine

• ChemBase ID: 495618
• Molecular Formular: C23H25N3OS
• Molecular Mass: 391.5291
• Monoisotopic Mass: 391.17183344
• SMILES: c1(c(C2CN(C(=O)c3ccc(SC)cc3)CCC2)[nH]nc1)c1c(C)cccc1
• Canonical SMILES: CSc1ccc(cc1)C(=O)N1CCCC(C1)c1[nH]ncc1c1ccccc1C
• InChI: InChI=1S/C23H25N3OS/c1-16-6-3-4-8-20(16)21-14-24-25-22(21)18-7-5-13-26(15-18)23(27)17-9-11-19(28-2)12-10-17/h3-4,6,8-12,14,18H,5,7,13,15H2,1-2H3,(H,24,25)
• InChIKey: UTQYQNWIBIWJSH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[4-(2-methylphenyl)-1H-pyrazol-5-yl]-1-[4-(methylsulfanyl)benzoyl]piperidine
• IUPAC Traditional name: 3-[4-(2-methylphenyl)-2H-pyrazol-3-yl]-1-[4-(methylsulfanyl)benzoyl]piperidine
• Synonyms: 3-[4-(2-methylphenyl)-1H-pyrazol-5-yl]-1-[4-(methylthio)benzoyl]piperidine

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.29815
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 4.519014
• LogD (pH = 7.4): 4.5190787
• Log P: 4.519079
• Molar Refractivity: 118.1948 cm^3
• Polarizability: 45.674686 Å^3
• Polar Surface Area: 48.99 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 1
• Log P: 3.67
• LOG S: -6.75
• Polar Surface Area: 48.99 Å^2
• Rotatable Bonds: 3