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

• ChemBase ID: 644318
• Molecular Formular: C21H27N5O
• Molecular Mass: 365.47198
• Monoisotopic Mass: 365.22156051
• SMILES: c1(n(nc(n1)C)c1cc(c(cc1)C)C)c1oc(cc1)CN1CCN(CC1)C
• Canonical SMILES: CN1CCN(CC1)Cc1ccc(o1)c1nc(nn1c1ccc(c(c1)C)C)C
• InChI: InChI=1S/C21H27N5O/c1-15-5-6-18(13-16(15)2)26-21(22-17(3)23-26)20-8-7-19(27-20)14-25-11-9-24(4)10-12-25/h5-8,13H,9-12,14H2,1-4H3
• InChIKey: PDUMSNMSXQIICU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 1.1296855
• LogD (pH = 7.4): 2.900786
• Log P: 3.578235
• Molar Refractivity: 120.2634 cm^3
• Polarizability: 42.350067 Å^3
• Polar Surface Area: 50.33 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 2.44
• LOG S: -2.94
• Polar Surface Area: 50.33 Å^2
• Rotatable Bonds: 4