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

• ChemBase ID: 545856
• Molecular Formular: C21H24FN3O
• Molecular Mass: 353.4331632
• Monoisotopic Mass: 353.19034062
• SMILES: c1(c(n[nH]c1)c1ccc(cc1)F)CNC(CCc1ccc(cc1)OC)C
• Canonical SMILES: COc1ccc(cc1)CCC(NCc1c[nH]nc1c1ccc(cc1)F)C
• InChI: InChI=1S/C21H24FN3O/c1-15(3-4-16-5-11-20(26-2)12-6-16)23-13-18-14-24-25-21(18)17-7-9-19(22)10-8-17/h5-12,14-15,23H,3-4,13H2,1-2H3,(H,24,25)
• InChIKey: OBHBSSIUPFMMHZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Polar Surface Area: 49.94 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true
• Acid pKa: 14.503526
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 1.5146625
• LogD (pH = 7.4): 2.291257
• Log P: 4.7281632
• Molar Refractivity: 102.8246 cm^3
• Polarizability: 40.512115 Å^3

供应商提供(Chembridge)

• Polar Surface Area: 49.94 Å^2
• Rotatable Bonds: 8
• H Acceptors: 3
• H Donor: 2
• Log P: 4.3
• LOG S: -4.44