2-[1-(azepan-1-yl)-2-methylpropan-2-yl]-5-(1H-1,2,3,4-tetrazol-1-yl)-1H-1,3-benzodiazole

• ChemBase ID: 692559
• Molecular Formular: C18H25N7
• Molecular Mass: 339.438
• Monoisotopic Mass: 339.21714384
• SMILES: c1(nc2c([nH]1)ccc(n1nnnc1)c2)C(CN1CCCCCC1)(C)C
• Canonical SMILES: CC(c1nc2c([nH]1)ccc(c2)n1cnnn1)(CN1CCCCCC1)C
• InChI: InChI=1S/C18H25N7/c1-18(2,12-24-9-5-3-4-6-10-24)17-20-15-8-7-14(11-16(15)21-17)25-13-19-22-23-25/h7-8,11,13H,3-6,9-10,12H2,1-2H3,(H,20,21)
• InChIKey: QECUWLDRIXGDII-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[1-(azepan-1-yl)-2-methylpropan-2-yl]-5-(1H-1,2,3,4-tetrazol-1-yl)-1H-1,3-benzodiazole
• IUPAC Traditional name: 2-[1-(azepan-1-yl)-2-methylpropan-2-yl]-5-(1,2,3,4-tetrazol-1-yl)-1H-1,3-benzodiazole
• Synonyms: 2-(2-azepan-1-yl-1,1-dimethylethyl)-5-(1H-tetrazol-1-yl)-1H-benzimidazole

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.681872
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -0.6259307
• LogD (pH = 7.4): 0.6240649
• Log P: 2.9424396
• Molar Refractivity: 100.291 cm^3
• Polarizability: 39.118835 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: 5
• H Donor: 1
• Log P: 3.39
• LOG S: -3.56
• Polar Surface Area: 75.52 Å^2
• Rotatable Bonds: 4