{[3-(4-fluorophenyl)-1H-pyrazol-4-yl]methyl}(2-propoxyethyl)amine

• ChemBase ID: 373485
• Molecular Formular: C15H20FN3O
• Molecular Mass: 277.3372032
• Monoisotopic Mass: 277.1590405
• SMILES: c1(c(n[nH]c1)c1ccc(cc1)F)CNCCOCCC
• Canonical SMILES: CCCOCCNCc1c[nH]nc1c1ccc(cc1)F
• InChI: InChI=1S/C15H20FN3O/c1-2-8-20-9-7-17-10-13-11-18-19-15(13)12-3-5-14(16)6-4-12/h3-6,11,17H,2,7-10H2,1H3,(H,18,19)
• InChIKey: TWERLXUVGPOVRQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: {[3-(4-fluorophenyl)-1H-pyrazol-4-yl]methyl}(2-propoxyethyl)amine
• IUPAC Traditional name: {[3-(4-fluorophenyl)-1H-pyrazol-4-yl]methyl}(2-propoxyethyl)amine
• Synonyms: N-{[3-(4-fluorophenyl)-1H-pyrazol-4-yl]methyl}-2-propoxyethanamine

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.503591
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -0.19477981
• LogD (pH = 7.4): 1.2758543
• Log P: 2.8439112
• Molar Refractivity: 78.2901 cm^3
• Polarizability: 30.994587 Å^3
• Polar Surface Area: 49.94 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 2.68
• LOG S: -2.51
• Polar Surface Area: 49.94 Å^2
• Rotatable Bonds: 8