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

• ChemBase ID: 474779
• Molecular Formular: C20H23N3S
• Molecular Mass: 337.48172
• Monoisotopic Mass: 337.16126875
• SMILES: n1(c(c(cn1)C(NCc1cc(SC)ccc1)C)C)c1ccccc1
• Canonical SMILES: CSc1cccc(c1)CNC(c1cnn(c1C)c1ccccc1)C
• InChI: InChI=1S/C20H23N3S/c1-15(21-13-17-8-7-11-19(12-17)24-3)20-14-22-23(16(20)2)18-9-5-4-6-10-18/h4-12,14-15,21H,13H2,1-3H3
• InChIKey: JYBAZRABEHGDJE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.754092
• LogD (pH = 7.4): 3.4141574
• Log P: 4.58624
• Molar Refractivity: 104.6077 cm^3
• Polarizability: 40.770172 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: 3.81
• LOG S: -5.34
• Polar Surface Area: 29.85 Å^2
• Rotatable Bonds: 5