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

• ChemBase ID: 856386
• Molecular Formular: C19H20N6O2
• Molecular Mass: 364.4011
• Monoisotopic Mass: 364.16477391
• SMILES: c1(n(nnn1)Cc1ccc(c2ccccc2)cc1)N1CC(C(=O)O)NCC1
• Canonical SMILES: OC(=O)C1NCCN(C1)c1nnnn1Cc1ccc(cc1)c1ccccc1
• InChI: InChI=1S/C19H20N6O2/c26-18(27)17-13-24(11-10-20-17)19-21-22-23-25(19)12-14-6-8-16(9-7-14)15-4-2-1-3-5-15/h1-9,17,20H,10-13H2,(H,26,27)
• InChIKey: XCLPFDUTORXYRI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 1.1689171
• H Acceptors: 7
• H Donor: 2
• LogD (pH = 5.5): 0.19951148
• LogD (pH = 7.4): 0.1908838
• Log P: 0.19955125
• Molar Refractivity: 113.7706 cm^3
• Polarizability: 39.33317 Å^3
• Polar Surface Area: 96.17 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 2
• Log P: 1.5
• LOG S: -5.21
• Polar Surface Area: 96.17 Å^2
• Rotatable Bonds: 5