4-[1-(4-phenylphenyl)-1H-1,2,3,4-tetrazol-5-yl]piperazine-2-carboxylic acid

• ChemBase ID: 534142
• Molecular Formular: C18H18N6O2
• Molecular Mass: 350.37452
• Monoisotopic Mass: 350.14912385
• SMILES: c1(n(nnn1)c1ccc(cc1)c1ccccc1)N1CC(C(=O)O)NCC1
• Canonical SMILES: OC(=O)C1NCCN(C1)c1nnnn1c1ccc(cc1)c1ccccc1
• InChI: InChI=1S/C18H18N6O2/c25-17(26)16-12-23(11-10-19-16)18-20-21-22-24(18)15-8-6-14(7-9-15)13-4-2-1-3-5-13/h1-9,16,19H,10-12H2,(H,25,26)
• InChIKey: AFDOLYRPVKMRPG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[1-(4-phenylphenyl)-1H-1,2,3,4-tetrazol-5-yl]piperazine-2-carboxylic acid
• IUPAC Traditional name: 4-[1-(4-phenylphenyl)-1,2,3,4-tetrazol-5-yl]piperazine-2-carboxylic acid
• Synonyms: 4-(1-biphenyl-4-yl-1H-tetrazol-5-yl)piperazine-2-carboxylic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 1.3689386
• H Acceptors: 7
• H Donor: 2
• LogD (pH = 5.5): 0.13325115
• LogD (pH = 7.4): 0.12438804
• Log P: 0.13327186
• Molar Refractivity: 98.6163 cm^3
• Polarizability: 38.243736 Å^3
• Polar Surface Area: 96.17 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 2
• Log P: 1.92
• LOG S: -5.46
• Polar Surface Area: 96.17 Å^2
• Rotatable Bonds: 4