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

• ChemBase ID: 396963
• Molecular Formular: C15H21N3S
• Molecular Mass: 275.41234
• Monoisotopic Mass: 275.14561869
• SMILES: n1n(ccc1)CCCN(Cc1ccc(SC)cc1)C
• Canonical SMILES: CSc1ccc(cc1)CN(CCCn1cccn1)C
• InChI: InChI=1S/C15H21N3S/c1-17(10-4-12-18-11-3-9-16-18)13-14-5-7-15(19-2)8-6-14/h3,5-9,11H,4,10,12-13H2,1-2H3
• InChIKey: SUASDHOSOSHURZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Polar Surface Area: 21.06 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): -0.45044822
• LogD (pH = 7.4): 1.0483785
• Log P: 2.8324003
• Molar Refractivity: 95.2174 cm^3
• Polarizability: 32.28632 Å^3

供应商提供(Chembridge)

• Polar Surface Area: 21.06 Å^2
• Rotatable Bonds: 7
• H Acceptors: 2
• H Donor: 0
• Log P: 2.94
• LOG S: -2.71