4-{[5-fluoro-2-(1H-pyrazol-1-yl)phenyl]methyl}thiomorpholine

• ChemBase ID: 503070
• Molecular Formular: C14H16FN3S
• Molecular Mass: 277.3603432
• Monoisotopic Mass: 277.10489675
• SMILES: c1(c(n2nccc2)ccc(c1)F)CN1CCSCC1
• Canonical SMILES: Fc1ccc(c(c1)CN1CCSCC1)n1cccn1
• InChI: InChI=1S/C14H16FN3S/c15-13-2-3-14(18-5-1-4-16-18)12(10-13)11-17-6-8-19-9-7-17/h1-5,10H,6-9,11H2
• InChIKey: GCINYOXDWVDDRD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-{[5-fluoro-2-(1H-pyrazol-1-yl)phenyl]methyl}thiomorpholine
• IUPAC Traditional name: 4-{[5-fluoro-2-(pyrazol-1-yl)phenyl]methyl}thiomorpholine
• Synonyms: 4-[5-fluoro-2-(1H-pyrazol-1-yl)benzyl]thiomorpholine

CALCULATED PROPERTIES

JChem

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 0.53273934
• LogD (pH = 7.4): 2.1616662
• Log P: 2.5043218
• Molar Refractivity: 78.5389 cm^3
• Polarizability: 30.116526 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: 2.13
• LOG S: -2.03
• Polar Surface Area: 21.06 Å^2
• Rotatable Bonds: 3