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

• ChemBase ID: 433820
• Molecular Formular: C14H19N3S
• Molecular Mass: 261.38576
• Monoisotopic Mass: 261.12996862
• SMILES: c1(c(n[nH]c1)C)CN(Cc1cc(SC)ccc1)C
• Canonical SMILES: CSc1cccc(c1)CN(Cc1c[nH]nc1C)C
• InChI: InChI=1S/C14H19N3S/c1-11-13(8-15-16-11)10-17(2)9-12-5-4-6-14(7-12)18-3/h4-8H,9-10H2,1-3H3,(H,15,16)
• InChIKey: RTTFKDFLIPGNNS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.38586172
• LogD (pH = 7.4): 2.1256826
• Log P: 2.702887
• Molar Refractivity: 80.2511 cm^3
• Polarizability: 30.437395 Å^3
• Polar Surface Area: 31.92 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true
• Acid pKa: 14.941817

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 1
• Log P: 2.89
• LOG S: -2.57
• Polar Surface Area: 31.92 Å^2
• Rotatable Bonds: 5