2-[5-(thiomorpholine-4-carbonyl)-1H-pyrazol-3-yl]phenol

• ChemBase ID: 582766
• Molecular Formular: C14H15N3O2S
• Molecular Mass: 289.3528
• Monoisotopic Mass: 289.08849774
• SMILES: c1(cc(n[nH]1)c1c(O)cccc1)C(=O)N1CCSCC1
• Canonical SMILES: O=C(c1[nH]nc(c1)c1ccccc1O)N1CCSCC1
• InChI: InChI=1S/C14H15N3O2S/c18-13-4-2-1-3-10(13)11-9-12(16-15-11)14(19)17-5-7-20-8-6-17/h1-4,9,18H,5-8H2,(H,15,16)
• InChIKey: NTGMRXPLACSCKG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[5-(thiomorpholine-4-carbonyl)-1H-pyrazol-3-yl]phenol
• IUPAC Traditional name: 2-[5-(thiomorpholine-4-carbonyl)-1H-pyrazol-3-yl]phenol
• Synonyms: 2-[5-(4-thiomorpholinylcarbonyl)-1H-pyrazol-3-yl]phenol

CALCULATED PROPERTIES

JChem

• Acid pKa: 8.803256
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 1.5858701
• LogD (pH = 7.4): 1.5694288
• Log P: 1.5860925
• Molar Refractivity: 80.5999 cm^3
• Polarizability: 31.230309 Å^3
• Polar Surface Area: 69.22 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: -0.46
• LOG S: -1.65
• Polar Surface Area: 69.22 Å^2
• Rotatable Bonds: 2