{[3-(3,4-dimethylphenyl)-1H-pyrazol-4-yl]methyl}[1-(4-fluorophenyl)propyl]amine

• ChemBase ID: 606923
• Molecular Formular: C21H24FN3
• Molecular Mass: 337.4337632
• Monoisotopic Mass: 337.195426
• SMILES: c1(c(n[nH]c1)c1cc(c(cc1)C)C)CNC(c1ccc(cc1)F)CC
• Canonical SMILES: CCC(c1ccc(cc1)F)NCc1c[nH]nc1c1ccc(c(c1)C)C
• InChI: InChI=1S/C21H24FN3/c1-4-20(16-7-9-19(22)10-8-16)23-12-18-13-24-25-21(18)17-6-5-14(2)15(3)11-17/h5-11,13,20,23H,4,12H2,1-3H3,(H,24,25)
• InChIKey: HQSWQTPWYJTUEG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: {[3-(3,4-dimethylphenyl)-1H-pyrazol-4-yl]methyl}[1-(4-fluorophenyl)propyl]amine
• IUPAC Traditional name: {[3-(3,4-dimethylphenyl)-1H-pyrazol-4-yl]methyl}[1-(4-fluorophenyl)propyl]amine
• Synonyms: N-{[3-(3,4-dimethylphenyl)-1H-pyrazol-4-yl]methyl}-1-(4-fluorophenyl)-1-propanamine

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.510274
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 2.6359985
• LogD (pH = 7.4): 4.060328
• Log P: 5.7019696
• Molar Refractivity: 101.6118 cm^3
• Polarizability: 39.78051 Å^3
• Polar Surface Area: 40.71 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: false

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 2
• Log P: 4.49
• LOG S: -4.53
• Polar Surface Area: 40.71 Å^2
• Rotatable Bonds: 5