{1-[1-(3-fluorophenyl)-5-methyl-1H-pyrazol-4-yl]ethyl}({[3-(methylsulfanyl)phenyl]methyl})amine

• ChemBase ID: 670500
• Molecular Formular: C20H22FN3S
• Molecular Mass: 355.4721832
• Monoisotopic Mass: 355.15184694
• SMILES: n1(c(c(cn1)C(NCc1cc(SC)ccc1)C)C)c1cc(F)ccc1
• Canonical SMILES: CSc1cccc(c1)CNC(c1cnn(c1C)c1cccc(c1)F)C
• InChI: InChI=1S/C20H22FN3S/c1-14(22-12-16-6-4-9-19(10-16)25-3)20-13-23-24(15(20)2)18-8-5-7-17(21)11-18/h4-11,13-14,22H,12H2,1-3H3
• InChIKey: CCVZNIOLKWRWQS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: {1-[1-(3-fluorophenyl)-5-methyl-1H-pyrazol-4-yl]ethyl}({[3-(methylsulfanyl)phenyl]methyl})amine
• IUPAC Traditional name: {1-[1-(3-fluorophenyl)-5-methylpyrazol-4-yl]ethyl}({[3-(methylsulfanyl)phenyl]methyl})amine
• Synonyms: 1-[1-(3-fluorophenyl)-5-methyl-1H-pyrazol-4-yl]-N-[3-(methylthio)benzyl]ethanamine

CALCULATED PROPERTIES

JChem

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.8968313
• LogD (pH = 7.4): 3.5569158
• Log P: 4.728942
• Molar Refractivity: 104.8241 cm^3
• Polarizability: 40.354015 Å^3
• Polar Surface Area: 29.85 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 4.15
• LOG S: -5.71
• Polar Surface Area: 29.85 Å^2
• Rotatable Bonds: 5