1-(1-phenyl-1H-1,2,3,4-tetrazol-5-yl)-1,4-diazepane-6-carboxylic acid

• ChemBase ID: 621166
• Molecular Formular: C13H16N6O2
• Molecular Mass: 288.30514
• Monoisotopic Mass: 288.13347378
• SMILES: c1(n(nnn1)c1ccccc1)N1CC(C(=O)O)CNCC1
• Canonical SMILES: OC(=O)C1CNCCN(C1)c1nnnn1c1ccccc1
• InChI: InChI=1S/C13H16N6O2/c20-12(21)10-8-14-6-7-18(9-10)13-15-16-17-19(13)11-4-2-1-3-5-11/h1-5,10,14H,6-9H2,(H,20,21)
• InChIKey: OQGRUZOWPKHEFD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(1-phenyl-1H-1,2,3,4-tetrazol-5-yl)-1,4-diazepane-6-carboxylic acid
• IUPAC Traditional name: 1-(1-phenyl-1,2,3,4-tetrazol-5-yl)-1,4-diazepane-6-carboxylic acid
• Synonyms: 1-(1-phenyl-1H-tetrazol-5-yl)-1,4-diazepane-6-carboxylic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.127929
• H Acceptors: 7
• H Donor: 2
• LogD (pH = 5.5): -1.5384856
• LogD (pH = 7.4): -1.5403904
• Log P: -1.5375365
• Molar Refractivity: 78.4911 cm^3
• Polarizability: 29.187162 Å^3
• Polar Surface Area: 96.17 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 2
• Log P: 0.17
• LOG S: -4.83
• Polar Surface Area: 96.17 Å^2
• Rotatable Bonds: 3