[(4-fluoro-3-methylphenyl)methyl](methyl)[3-(1H-pyrazol-1-yl)propyl]amine

• ChemBase ID: 321750
• Molecular Formular: C15H20FN3
• Molecular Mass: 261.3378032
• Monoisotopic Mass: 261.16412588
• SMILES: n1n(ccc1)CCCN(Cc1cc(c(cc1)F)C)C
• Canonical SMILES: CN(Cc1ccc(c(c1)C)F)CCCn1cccn1
• InChI: InChI=1S/C15H20FN3/c1-13-11-14(5-6-15(13)16)12-18(2)8-4-10-19-9-3-7-17-19/h3,5-7,9,11H,4,8,10,12H2,1-2H3
• InChIKey: OFHLXPHQWMMKJU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [(4-fluoro-3-methylphenyl)methyl](methyl)[3-(1H-pyrazol-1-yl)propyl]amine
• IUPAC Traditional name: [(4-fluoro-3-methylphenyl)methyl](methyl)[3-(pyrazol-1-yl)propyl]amine
• Synonyms: (4-fluoro-3-methylbenzyl)methyl[3-(1H-pyrazol-1-yl)propyl]amine

CALCULATED PROPERTIES

JChem

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): -0.3750551
• LogD (pH = 7.4): 1.1836991
• Log P: 2.8603065
• Molar Refractivity: 87.7161 cm^3
• Polarizability: 28.795143 Å^3
• Polar Surface Area: 21.06 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 0
• Log P: 2.97
• LOG S: -2.63
• Polar Surface Area: 21.06 Å^2
• Rotatable Bonds: 6