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

• ChemBase ID: 317124
• Molecular Formular: C10H13N7O
• Molecular Mass: 247.25652
• Monoisotopic Mass: 247.11815807
• SMILES: c12nc(c3nnn[nH]3)[nH]c1CC(CNC2=O)(C)C
• Canonical SMILES: O=C1NCC(Cc2c1nc([nH]2)c1nnn[nH]1)(C)C
• InChI: InChI=1S/C10H13N7O/c1-10(2)3-5-6(9(18)11-4-10)13-7(12-5)8-14-16-17-15-8/h3-4H2,1-2H3,(H,11,18)(H,12,13)(H,14,15,16,17)
• InChIKey: CGBXHJUQDSHCRX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.2050705
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): -1.5708344
• LogD (pH = 7.4): -1.8500462
• Log P: -0.03542805
• Molar Refractivity: 86.7553 cm^3
• Polarizability: 23.261597 Å^3
• Polar Surface Area: 112.24 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 3
• Log P: -0.13
• LOG S: -2.2
• Polar Surface Area: 112.24 Å^2
• Rotatable Bonds: 1