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

• ChemBase ID: 335018
• Molecular Formular: C20H25N3S
• Molecular Mass: 339.4976
• Monoisotopic Mass: 339.17691882
• SMILES: n1(c(c(cn1)C(NCCCSC)C)C)c1c2c(ccc1)cccc2
• Canonical SMILES: CSCCCNC(c1cnn(c1C)c1cccc2c1cccc2)C
• InChI: InChI=1S/C20H25N3S/c1-15(21-12-7-13-24-3)19-14-22-23(16(19)2)20-11-6-9-17-8-4-5-10-18(17)20/h4-6,8-11,14-15,21H,7,12-13H2,1-3H3
• InChIKey: MLISUWIEUVLYFL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: {1-[5-methyl-1-(naphthalen-1-yl)-1H-pyrazol-4-yl]ethyl}[3-(methylsulfanyl)propyl]amine
• IUPAC Traditional name: {1-[5-methyl-1-(naphthalen-1-yl)pyrazol-4-yl]ethyl}[3-(methylsulfanyl)propyl]amine
• Synonyms: N-{1-[5-methyl-1-(1-naphthyl)-1H-pyrazol-4-yl]ethyl}-3-(methylthio)-1-propanamine

CALCULATED PROPERTIES

JChem

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.1001631
• LogD (pH = 7.4): 2.3661954
• Log P: 4.2312627
• Molar Refractivity: 105.5237 cm^3
• Polarizability: 42.444984 Å^3
• Polar Surface Area: 29.85 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 4.44
• LOG S: -5.04
• Polar Surface Area: 29.85 Å^2
• Rotatable Bonds: 6