1-{4-[3-cyclopropyl-1-(2-methoxyphenyl)-1H-1,2,4-triazol-5-yl]butan-2-yl}-4-methylpiperazine

• ChemBase ID: 476713
• Molecular Formular: C21H31N5O
• Molecular Mass: 369.50374
• Monoisotopic Mass: 369.25286064
• SMILES: n1(nc(nc1CCC(N1CCN(CC1)C)C)C1CC1)c1c(OC)cccc1
• Canonical SMILES: COc1ccccc1n1nc(nc1CCC(N1CCN(CC1)C)C)C1CC1
• InChI: InChI=1S/C21H31N5O/c1-16(25-14-12-24(2)13-15-25)8-11-20-22-21(17-9-10-17)23-26(20)18-6-4-5-7-19(18)27-3/h4-7,16-17H,8-15H2,1-3H3
• InChIKey: LUIOWGUYHQSKBK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{4-[3-cyclopropyl-1-(2-methoxyphenyl)-1H-1,2,4-triazol-5-yl]butan-2-yl}-4-methylpiperazine
• IUPAC Traditional name: 1-{4-[5-cyclopropyl-2-(2-methoxyphenyl)-1,2,4-triazol-3-yl]butan-2-yl}-4-methylpiperazine
• Synonyms: 1-{3-[3-cyclopropyl-1-(2-methoxyphenyl)-1H-1,2,4-triazol-5-yl]-1-methylpropyl}-4-methylpiperazine

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 0.17998311
• LogD (pH = 7.4): 1.9500815
• Log P: 3.157128
• Molar Refractivity: 109.8736 cm^3
• Polarizability: 42.587883 Å^3
• Polar Surface Area: 46.42 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 1.77
• LOG S: -2.4
• Polar Surface Area: 46.42 Å^2
• Rotatable Bonds: 7