1-[3-(1H-pyrazol-4-yl)benzoyl]-4-(thian-4-yl)piperazine

• ChemBase ID: 854832
• Molecular Formular: C19H24N4OS
• Molecular Mass: 356.48506
• Monoisotopic Mass: 356.16708241
• SMILES: C(=O)(N1CCN(CC1)C1CCSCC1)c1cc(c2c[nH]nc2)ccc1
• Canonical SMILES: O=C(c1cccc(c1)c1c[nH]nc1)N1CCN(CC1)C1CCSCC1
• InChI: InChI=1S/C19H24N4OS/c24-19(16-3-1-2-15(12-16)17-13-20-21-14-17)23-8-6-22(7-9-23)18-4-10-25-11-5-18/h1-3,12-14,18H,4-11H2,(H,20,21)
• InChIKey: RIOYETUZRKEAML-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[3-(1H-pyrazol-4-yl)benzoyl]-4-(thian-4-yl)piperazine
• IUPAC Traditional name: 1-[3-(1H-pyrazol-4-yl)benzoyl]-4-(thian-4-yl)piperazine
• Synonyms: 1-[3-(1H-pyrazol-4-yl)benzoyl]-4-(tetrahydro-2H-thiopyran-4-yl)piperazine

CALCULATED PROPERTIES

JChem

• LogD (pH = 7.4): 1.4343257
• Log P: 1.9224274
• Molar Refractivity: 104.2566 cm^3
• Polarizability: 40.63014 Å^3
• Polar Surface Area: 52.23 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true
• Acid pKa: 14.546992
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.2760567

供应商提供(Chembridge)

• Log P: 1.5
• LOG S: -3.08
• Polar Surface Area: 52.23 Å^2
• Rotatable Bonds: 3
• H Acceptors: 3
• H Donor: 1