1-[(1-ethyl-1H-1,2,4-triazol-5-yl)methyl]-4-(1,2,3,4-tetrahydronaphthalen-2-yl)piperazine

• ChemBase ID: 742317
• Molecular Formular: C19H27N5
• Molecular Mass: 325.45118
• Monoisotopic Mass: 325.22664589
• SMILES: c1(ncnn1CC)CN1CCN(C2Cc3c(CC2)cccc3)CC1
• Canonical SMILES: CCn1ncnc1CN1CCN(CC1)C1CCc2c(C1)cccc2
• InChI: InChI=1S/C19H27N5/c1-2-24-19(20-15-21-24)14-22-9-11-23(12-10-22)18-8-7-16-5-3-4-6-17(16)13-18/h3-6,15,18H,2,7-14H2,1H3
• InChIKey: GCWURWYMWHFFRZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[(1-ethyl-1H-1,2,4-triazol-5-yl)methyl]-4-(1,2,3,4-tetrahydronaphthalen-2-yl)piperazine
• IUPAC Traditional name: 1-[(2-ethyl-1,2,4-triazol-3-yl)methyl]-4-(1,2,3,4-tetrahydronaphthalen-2-yl)piperazine
• Synonyms: 1-[(1-ethyl-1H-1,2,4-triazol-5-yl)methyl]-4-(1,2,3,4-tetrahydronaphthalen-2-yl)piperazine

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): -0.4629531
• LogD (pH = 7.4): 1.2684493
• Log P: 2.4904356
• Molar Refractivity: 109.7523 cm^3
• Polarizability: 37.470493 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: 2.15
• LOG S: -2.4
• Polar Surface Area: 37.19 Å^2
• Rotatable Bonds: 4