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

• ChemBase ID: 530005
• Molecular Formular: C15H18FN3S
• Molecular Mass: 291.3869232
• Monoisotopic Mass: 291.12054681
• SMILES: c1(c(nn(c1)C)c1c(F)cccc1)CN1CCSCC1
• Canonical SMILES: Cn1cc(c(n1)c1ccccc1F)CN1CCSCC1
• InChI: InChI=1S/C15H18FN3S/c1-18-10-12(11-19-6-8-20-9-7-19)15(17-18)13-4-2-3-5-14(13)16/h2-5,10H,6-9,11H2,1H3
• InChIKey: RBICIDZOJMPMOY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-{[3-(2-fluorophenyl)-1-methyl-1H-pyrazol-4-yl]methyl}thiomorpholine
• IUPAC Traditional name: 4-{[3-(2-fluorophenyl)-1-methylpyrazol-4-yl]methyl}thiomorpholine
• Synonyms: 4-{[3-(2-fluorophenyl)-1-methyl-1H-pyrazol-4-yl]methyl}thiomorpholine

CALCULATED PROPERTIES

JChem

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 0.81596035
• LogD (pH = 7.4): 2.4818547
• Log P: 2.879439
• Molar Refractivity: 93.8448 cm^3
• Polarizability: 32.567318 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: 3
• H Donor: 0
• Log P: 2.72
• LOG S: -3.08
• Polar Surface Area: 21.06 Å^2
• Rotatable Bonds: 3