1-(1-phenyl-1H-1,2,3,4-tetrazol-5-yl)-4-[(1-propyl-1H-imidazol-2-yl)methyl]piperazine

• ChemBase ID: 581891
• Molecular Formular: C18H24N8
• Molecular Mass: 352.43676
• Monoisotopic Mass: 352.21239281
• SMILES: c1(n(nnn1)c1ccccc1)N1CCN(Cc2n(ccn2)CCC)CC1
• Canonical SMILES: CCCn1ccnc1CN1CCN(CC1)c1nnnn1c1ccccc1
• InChI: InChI=1S/C18H24N8/c1-2-9-24-10-8-19-17(24)15-23-11-13-25(14-12-23)18-20-21-22-26(18)16-6-4-3-5-7-16/h3-8,10H,2,9,11-15H2,1H3
• InChIKey: MHSMBCCGGLEHBA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(1-phenyl-1H-1,2,3,4-tetrazol-5-yl)-4-[(1-propyl-1H-imidazol-2-yl)methyl]piperazine
• IUPAC Traditional name: 1-(1-phenyl-1,2,3,4-tetrazol-5-yl)-4-[(1-propylimidazol-2-yl)methyl]piperazine
• Synonyms: 1-(1-phenyl-1H-tetrazol-5-yl)-4-[(1-propyl-1H-imidazol-2-yl)methyl]piperazine

CALCULATED PROPERTIES

JChem

• H Acceptors: 6
• H Donor: 0
• LogD (pH = 5.5): 1.6895741
• LogD (pH = 7.4): 2.4047854
• Log P: 2.4322596
• Molar Refractivity: 104.0086 cm^3
• Polarizability: 38.645702 Å^3
• Polar Surface Area: 67.9 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 1.66
• LOG S: -2.18
• Polar Surface Area: 67.9 Å^2
• Rotatable Bonds: 6