1-[(4-butoxyphenyl)methyl]-4-{[1,2,4]triazolo[4,3-a]pyrimidin-5-yl}piperazine

• ChemBase ID: 338279
• Molecular Formular: C20H26N6O
• Molecular Mass: 366.46004
• Monoisotopic Mass: 366.21680948
• SMILES: n12c(N3CCN(Cc4ccc(cc4)OCCCC)CC3)ccnc1nnc2
• Canonical SMILES: CCCCOc1ccc(cc1)CN1CCN(CC1)c1ccnc2n1cnn2
• InChI: InChI=1S/C20H26N6O/c1-2-3-14-27-18-6-4-17(5-7-18)15-24-10-12-25(13-11-24)19-8-9-21-20-23-22-16-26(19)20/h4-9,16H,2-3,10-15H2,1H3
• InChIKey: FNOYTMMZRFUXJU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[(4-butoxyphenyl)methyl]-4-{[1,2,4]triazolo[4,3-a]pyrimidin-5-yl}piperazine
• IUPAC Traditional name: 1-[(4-butoxyphenyl)methyl]-4-{[1,2,4]triazolo[4,3-a]pyrimidin-5-yl}piperazine
• Synonyms: 5-[4-(4-butoxybenzyl)piperazin-1-yl][1,2,4]triazolo[4,3-a]pyrimidine

CALCULATED PROPERTIES

JChem

• H Acceptors: 6
• H Donor: 0
• LogD (pH = 5.5): -0.17771079
• LogD (pH = 7.4): 1.4460683
• Log P: 1.7819985
• Molar Refractivity: 109.6872 cm^3
• Polarizability: 40.304222 Å^3
• Polar Surface Area: 58.79 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: 2.41
• LOG S: -2.92
• Polar Surface Area: 58.79 Å^2
• Rotatable Bonds: 7