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

• ChemBase ID: 564059
• Molecular Formular: C19H24FN5
• Molecular Mass: 341.4257632
• Monoisotopic Mass: 341.20157401
• SMILES: c1(n(ccn1)CCCNCc1c(n[nH]c1)c1ccc(cc1)F)C(C)C
• Canonical SMILES: Fc1ccc(cc1)c1n[nH]cc1CNCCCn1ccnc1C(C)C
• InChI: InChI=1S/C19H24FN5/c1-14(2)19-22-9-11-25(19)10-3-8-21-12-16-13-23-24-18(16)15-4-6-17(20)7-5-15/h4-7,9,11,13-14,21H,3,8,10,12H2,1-2H3,(H,23,24)
• InChIKey: JFXFFCDVDWDVBO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: {[3-(4-fluorophenyl)-1H-pyrazol-4-yl]methyl}({3-[2-(propan-2-yl)-1H-imidazol-1-yl]propyl})amine
• IUPAC Traditional name: {[3-(4-fluorophenyl)-1H-pyrazol-4-yl]methyl}[3-(2-isopropylimidazol-1-yl)propyl]amine
• Synonyms: N-{[3-(4-fluorophenyl)-1H-pyrazol-4-yl]methyl}-3-(2-isopropyl-1H-imidazol-1-yl)propan-1-amine

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.503611
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -0.8177378
• LogD (pH = 7.4): 0.97792035
• Log P: 3.3450298
• Molar Refractivity: 98.422 cm^3
• Polarizability: 38.397217 Å^3
• Polar Surface Area: 58.53 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: 3.03
• LOG S: -3.27
• Polar Surface Area: 58.53 Å^2
• Rotatable Bonds: 8