1-(1-phenyl-1H-1,2,3,4-tetrazol-5-yl)-3-(4-phenyl-1H-pyrazol-5-yl)piperidine

• ChemBase ID: 519461
• Molecular Formular: C21H21N7
• Molecular Mass: 371.43834
• Monoisotopic Mass: 371.18584371
• SMILES: c1(n(nnn1)c1ccccc1)N1CC(c2c(cn[nH]2)c2ccccc2)CCC1
• Canonical SMILES: c1ccc(cc1)c1cn[nH]c1C1CCCN(C1)c1nnnn1c1ccccc1
• InChI: InChI=1S/C21H21N7/c1-3-8-16(9-4-1)19-14-22-23-20(19)17-10-7-13-27(15-17)21-24-25-26-28(21)18-11-5-2-6-12-18/h1-6,8-9,11-12,14,17H,7,10,13,15H2,(H,22,23)
• InChIKey: XFZQMZKOFLASQW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(1-phenyl-1H-1,2,3,4-tetrazol-5-yl)-3-(4-phenyl-1H-pyrazol-5-yl)piperidine
• IUPAC Traditional name: 1-(1-phenyl-1,2,3,4-tetrazol-5-yl)-3-(4-phenyl-2H-pyrazol-3-yl)piperidine
• Synonyms: 3-(4-phenyl-1H-pyrazol-5-yl)-1-(1-phenyl-1H-tetrazol-5-yl)piperidine

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.397166
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 3.9090152
• LogD (pH = 7.4): 3.9091647
• Log P: 3.9091666
• Molar Refractivity: 112.3597 cm^3
• Polarizability: 42.56257 Å^3
• Polar Surface Area: 75.52 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 3.57
• LOG S: -4.96
• Polar Surface Area: 75.52 Å^2
• Rotatable Bonds: 4