2-phenyl-5-[2-(1,3-thiazol-2-yl)piperidine-1-carbonyl]-2,3-dihydro-1H-pyrazol-3-one

• ChemBase ID: 763855
• Molecular Formular: C18H18N4O2S
• Molecular Mass: 354.42612
• Monoisotopic Mass: 354.11504684
• SMILES: c1([nH]n(c(=O)c1)c1ccccc1)C(=O)N1C(c2nccs2)CCCC1
• Canonical SMILES: O=C(N1CCCCC1c1nccs1)c1[nH]n(c(=O)c1)c1ccccc1
• InChI: InChI=1S/C18H18N4O2S/c23-16-12-14(20-22(16)13-6-2-1-3-7-13)18(24)21-10-5-4-8-15(21)17-19-9-11-25-17/h1-3,6-7,9,11-12,15,20H,4-5,8,10H2
• InChIKey: SHDYAFKDECODJG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-phenyl-5-[2-(1,3-thiazol-2-yl)piperidine-1-carbonyl]-2,3-dihydro-1H-pyrazol-3-one
• IUPAC Traditional name: 2-phenyl-5-[2-(1,3-thiazol-2-yl)piperidine-1-carbonyl]-1H-pyrazol-3-one
• Synonyms: 2-phenyl-5-{[2-(1,3-thiazol-2-yl)piperidin-1-yl]carbonyl}-1,2-dihydro-3H-pyrazol-3-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 4.997031
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.3149937
• LogD (pH = 7.4): 0.6632022
• Log P: 1.8615959
• Molar Refractivity: 106.2721 cm^3
• Polarizability: 36.14308 Å^3
• Polar Surface Area: 65.54 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 1.86
• LOG S: -3.37
• Polar Surface Area: 70.99 Å^2
• Rotatable Bonds: 3