4-[5-(phenoxymethyl)-1H-pyrazole-3-carbonyl]thiomorpholine

• ChemBase ID: 663554
• Molecular Formular: C15H17N3O2S
• Molecular Mass: 303.37938
• Monoisotopic Mass: 303.1041478
• SMILES: c1(n[nH]c(c1)COc1ccccc1)C(=O)N1CCSCC1
• Canonical SMILES: O=C(c1cc([nH]n1)COc1ccccc1)N1CCSCC1
• InChI: InChI=1S/C15H17N3O2S/c19-15(18-6-8-21-9-7-18)14-10-12(16-17-14)11-20-13-4-2-1-3-5-13/h1-5,10H,6-9,11H2,(H,16,17)
• InChIKey: ZYOOXKVIKAEJPY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[5-(phenoxymethyl)-1H-pyrazole-3-carbonyl]thiomorpholine
• IUPAC Traditional name: 4-[5-(phenoxymethyl)-1H-pyrazole-3-carbonyl]thiomorpholine
• Synonyms: 4-{[5-(phenoxymethyl)-1H-pyrazol-3-yl]carbonyl}thiomorpholine

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.082403
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.809222
• LogD (pH = 7.4): 1.808355
• Log P: 1.8092343
• Molar Refractivity: 84.5586 cm^3
• Polarizability: 31.797792 Å^3
• Polar Surface Area: 58.22 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 1.93
• LOG S: -4.21
• Polar Surface Area: 58.22 Å^2
• Rotatable Bonds: 4