methyl[3-(methylsulfanyl)propyl][(5-propyl-1H-pyrazol-3-yl)methyl]amine

• ChemBase ID: 854836
• Molecular Formular: C12H23N3S
• Molecular Mass: 241.39612
• Monoisotopic Mass: 241.16126875
• SMILES: n1c(cc([nH]1)CCC)CN(CCCSC)C
• Canonical SMILES: CCCc1[nH]nc(c1)CN(CCCSC)C
• InChI: InChI=1S/C12H23N3S/c1-4-6-11-9-12(14-13-11)10-15(2)7-5-8-16-3/h9H,4-8,10H2,1-3H3,(H,13,14)
• InChIKey: MQGIHJOCOJGFEJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl[3-(methylsulfanyl)propyl][(5-propyl-1H-pyrazol-3-yl)methyl]amine
• IUPAC Traditional name: methyl[3-(methylsulfanyl)propyl][(5-propyl-1H-pyrazol-3-yl)methyl]amine
• Synonyms: N-methyl-3-(methylthio)-N-[(5-propyl-1H-pyrazol-3-yl)methyl]propan-1-amine

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.405506
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.41335008
• LogD (pH = 7.4): 2.0786264
• Log P: 2.475187
• Molar Refractivity: 73.8779 cm^3
• Polarizability: 28.220726 Å^3
• Polar Surface Area: 31.92 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 1
• Log P: 2.72
• LOG S: -2.28
• Polar Surface Area: 31.92 Å^2
• Rotatable Bonds: 8