[3-(3,5-dimethyl-1H-pyrazol-4-yl)propyl]({[3-(4-fluorophenyl)-1H-pyrazol-4-yl]methyl})methylamine

• ChemBase ID: 829778
• Molecular Formular: C19H24FN5
• Molecular Mass: 341.4257632
• Monoisotopic Mass: 341.20157401
• SMILES: c1(c(n[nH]c1)c1ccc(cc1)F)CN(CCCc1c([nH]nc1C)C)C
• Canonical SMILES: CN(Cc1c[nH]nc1c1ccc(cc1)F)CCCc1c(C)n[nH]c1C
• InChI: InChI=1S/C19H24FN5/c1-13-18(14(2)23-22-13)5-4-10-25(3)12-16-11-21-24-19(16)15-6-8-17(20)9-7-15/h6-9,11H,4-5,10,12H2,1-3H3,(H,21,24)(H,22,23)
• InChIKey: HMFLDEHGKAZJNG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [3-(3,5-dimethyl-1H-pyrazol-4-yl)propyl]({[3-(4-fluorophenyl)-1H-pyrazol-4-yl]methyl})methylamine
• IUPAC Traditional name: [3-(3,5-dimethyl-1H-pyrazol-4-yl)propyl]({[3-(4-fluorophenyl)-1H-pyrazol-4-yl]methyl})methylamine
• Synonyms: 3-(3,5-dimethyl-1H-pyrazol-4-yl)-N-{[3-(4-fluorophenyl)-1H-pyrazol-4-yl]methyl}-N-methylpropan-1-amine

CALCULATED PROPERTIES

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 2.84
• LOG S: -3.11
• Polar Surface Area: 60.6 Å^2
• Rotatable Bonds: 7

JChem

• H Donor: 2
• LogD (pH = 5.5): 0.16260637
• LogD (pH = 7.4): 1.600142
• Log P: 3.4874227
• Molar Refractivity: 100.6659 cm^3
• Polarizability: 38.311985 Å^3
• Polar Surface Area: 60.6 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true
• Acid pKa: 14.49618
• H Acceptors: 3