4-{[1-(3,4-dimethylphenyl)-1H-pyrazol-4-yl]methyl}thiomorpholine

• ChemBase ID: 450922
• Molecular Formular: C16H21N3S
• Molecular Mass: 287.42304
• Monoisotopic Mass: 287.14561869
• SMILES: n1(ncc(c1)CN1CCSCC1)c1cc(c(cc1)C)C
• Canonical SMILES: Cc1ccc(cc1C)n1ncc(c1)CN1CCSCC1
• InChI: InChI=1S/C16H21N3S/c1-13-3-4-16(9-14(13)2)19-12-15(10-17-19)11-18-5-7-20-8-6-18/h3-4,9-10,12H,5-8,11H2,1-2H3
• InChIKey: BSUXQGXHMZKKKI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-{[1-(3,4-dimethylphenyl)-1H-pyrazol-4-yl]methyl}thiomorpholine
• IUPAC Traditional name: 4-{[1-(3,4-dimethylphenyl)pyrazol-4-yl]methyl}thiomorpholine
• Synonyms: 4-{[1-(3,4-dimethylphenyl)-1H-pyrazol-4-yl]methyl}thiomorpholine

CALCULATED PROPERTIES

JChem

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.4327543
• LogD (pH = 7.4): 3.0547302
• Log P: 3.3884625
• Molar Refractivity: 88.4049 cm^3
• Polarizability: 34.03031 Å^3
• Polar Surface Area: 21.06 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 0
• Log P: 3.0
• LOG S: -2.85
• Polar Surface Area: 21.06 Å^2
• Rotatable Bonds: 3