1-{[4-(2H-1,2,3,4-tetrazol-5-yl)phenyl]methyl}-4-[2-(1H-1,2,4-triazol-1-yl)ethyl]piperazine

• ChemBase ID: 662603
• Molecular Formular: C16H21N9
• Molecular Mass: 339.39824
• Monoisotopic Mass: 339.19199172
• SMILES: c1(nn[nH]n1)c1ccc(CN2CCN(CCn3ncnc3)CC2)cc1
• Canonical SMILES: n1[nH]nc(n1)c1ccc(cc1)CN1CCN(CC1)CCn1cncn1
• InChI: InChI=1S/C16H21N9/c1-3-15(16-19-21-22-20-16)4-2-14(1)11-24-7-5-23(6-8-24)9-10-25-13-17-12-18-25/h1-4,12-13H,5-11H2,(H,19,20,21,22)
• InChIKey: COHWGFYFGHMMLT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{[4-(2H-1,2,3,4-tetrazol-5-yl)phenyl]methyl}-4-[2-(1H-1,2,4-triazol-1-yl)ethyl]piperazine
• IUPAC Traditional name: 1-{[4-(2H-1,2,3,4-tetrazol-5-yl)phenyl]methyl}-4-[2-(1,2,4-triazol-1-yl)ethyl]piperazine
• Synonyms: 1-[4-(2H-tetrazol-5-yl)benzyl]-4-[2-(1H-1,2,4-triazol-1-yl)ethyl]piperazine

CALCULATED PROPERTIES

JChem

• Acid pKa: 7.8345976
• H Acceptors: 7
• H Donor: 1
• LogD (pH = 5.5): -1.4375571
• LogD (pH = 7.4): 0.24986987
• Log P: 0.3384998
• Molar Refractivity: 120.1795 cm^3
• Polarizability: 36.31422 Å^3
• Polar Surface Area: 91.65 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 1
• Log P: -0.42
• LOG S: -1.62
• Polar Surface Area: 91.65 Å^2
• Rotatable Bonds: 6