7-(4-chlorophenyl)-2-(1H-1,2,3,4-tetrazol-5-yl)-1H,4H,5H,6H,7H,8H-imidazo[4,5-c]azepin-4-one

• ChemBase ID: 335802
• Molecular Formular: C14H12ClN7O
• Molecular Mass: 329.74438
• Monoisotopic Mass: 329.07918572
• SMILES: c12nc(c3nnn[nH]3)[nH]c1CC(CNC2=O)c1ccc(cc1)Cl
• Canonical SMILES: Clc1ccc(cc1)C1CNC(=O)c2c(C1)[nH]c(n2)c1nnn[nH]1
• InChI: InChI=1S/C14H12ClN7O/c15-9-3-1-7(2-4-9)8-5-10-11(14(23)16-6-8)18-12(17-10)13-19-21-22-20-13/h1-4,8H,5-6H2,(H,16,23)(H,17,18)(H,19,20,21,22)
• InChIKey: QTXRQQQYYJSXHX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 7-(4-chlorophenyl)-2-(1H-1,2,3,4-tetrazol-5-yl)-1H,4H,5H,6H,7H,8H-imidazo[4,5-c]azepin-4-one
• IUPAC Traditional name: 7-(4-chlorophenyl)-2-(1H-1,2,3,4-tetrazol-5-yl)-1H,5H,6H,7H,8H-imidazo[4,5-c]azepin-4-one
• Synonyms: 7-(4-chlorophenyl)-2-(1H-tetrazol-5-yl)-5,6,7,8-tetrahydroimidazo[4,5-c]azepin-4(1H)-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.245384
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): -0.20199835
• LogD (pH = 7.4): -0.3521526
• Log P: 1.1167752
• Molar Refractivity: 107.257 cm^3
• Polarizability: 30.956734 Å^3
• Polar Surface Area: 112.24 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 3
• Log P: 1.1
• LOG S: -2.72
• Polar Surface Area: 112.24 Å^2
• Rotatable Bonds: 2