1-({4-[1-(3-fluorophenyl)-3-methyl-1H-1,2,4-triazol-5-yl]phenyl}methyl)-4-methylpiperazine

• ChemBase ID: 751154
• Molecular Formular: C21H24FN5
• Molecular Mass: 365.4471632
• Monoisotopic Mass: 365.20157401
• SMILES: n1(c(nc(n1)C)c1ccc(CN2CCN(CC2)C)cc1)c1cc(F)ccc1
• Canonical SMILES: CN1CCN(CC1)Cc1ccc(cc1)c1nc(nn1c1cccc(c1)F)C
• InChI: InChI=1S/C21H24FN5/c1-16-23-21(27(24-16)20-5-3-4-19(22)14-20)18-8-6-17(7-9-18)15-26-12-10-25(2)11-13-26/h3-9,14H,10-13,15H2,1-2H3
• InChIKey: XVRZPAKNEGKURP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-({4-[1-(3-fluorophenyl)-3-methyl-1H-1,2,4-triazol-5-yl]phenyl}methyl)-4-methylpiperazine
• IUPAC Traditional name: 1-({4-[2-(3-fluorophenyl)-5-methyl-1,2,4-triazol-3-yl]phenyl}methyl)-4-methylpiperazine
• Synonyms: 1-{4-[1-(3-fluorophenyl)-3-methyl-1H-1,2,4-triazol-5-yl]benzyl}-4-methylpiperazine

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 0.8965636
• LogD (pH = 7.4): 2.678577
• Log P: 3.7943683
• Molar Refractivity: 118.129 cm^3
• Polarizability: 41.5843 Å^3
• Polar Surface Area: 37.19 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 2.78
• LOG S: -3.23
• Polar Surface Area: 37.19 Å^2
• Rotatable Bonds: 4