4-{[3-(6-methoxynaphthalen-2-yl)-1H-pyrazol-4-yl]methyl}thiomorpholine

• ChemBase ID: 660392
• Molecular Formular: C19H21N3OS
• Molecular Mass: 339.45454
• Monoisotopic Mass: 339.14053331
• SMILES: c1(c(n[nH]c1)c1cc2c(cc(cc2)OC)cc1)CN1CCSCC1
• Canonical SMILES: COc1ccc2c(c1)ccc(c2)c1n[nH]cc1CN1CCSCC1
• InChI: InChI=1S/C19H21N3OS/c1-23-18-5-4-14-10-16(3-2-15(14)11-18)19-17(12-20-21-19)13-22-6-8-24-9-7-22/h2-5,10-12H,6-9,13H2,1H3,(H,20,21)
• InChIKey: BDAKNRFXHBYFLQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-{[3-(6-methoxynaphthalen-2-yl)-1H-pyrazol-4-yl]methyl}thiomorpholine
• IUPAC Traditional name: 4-{[3-(6-methoxynaphthalen-2-yl)-1H-pyrazol-4-yl]methyl}thiomorpholine
• Synonyms: 4-{[3-(6-methoxy-2-naphthyl)-1H-pyrazol-4-yl]methyl}thiomorpholine

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.460052
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.8735683
• LogD (pH = 7.4): 2.646179
• Log P: 3.4448664
• Molar Refractivity: 101.3258 cm^3
• Polarizability: 41.26851 Å^3
• Polar Surface Area: 41.15 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: 3.61
• LOG S: -3.31
• Polar Surface Area: 41.15 Å^2
• Rotatable Bonds: 3