2-{1H,4H,5H,6H-cyclopenta[c]pyrazol-3-yl}-7,7-dimethyl-1H,4H,5H,6H,7H,8H-imidazo[4,5-c]azepin-4-one

• ChemBase ID: 507876
• Molecular Formular: C15H19N5O
• Molecular Mass: 285.34426
• Monoisotopic Mass: 285.15896025
• SMILES: c12nc(c3n[nH]c4c3CCC4)[nH]c1CC(CNC2=O)(C)C
• Canonical SMILES: O=C1NCC(Cc2c1nc([nH]2)c1n[nH]c2c1CCC2)(C)C
• InChI: InChI=1S/C15H19N5O/c1-15(2)6-10-12(14(21)16-7-15)18-13(17-10)11-8-4-3-5-9(8)19-20-11/h3-7H2,1-2H3,(H,16,21)(H,17,18)(H,19,20)
• InChIKey: ALHFIHVTDJEWID-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{1H,4H,5H,6H-cyclopenta[c]pyrazol-3-yl}-7,7-dimethyl-1H,4H,5H,6H,7H,8H-imidazo[4,5-c]azepin-4-one
• IUPAC Traditional name: 2-{1H,4H,5H,6H-cyclopenta[c]pyrazol-3-yl}-7,7-dimethyl-1H,5H,6H,8H-imidazo[4,5-c]azepin-4-one
• Synonyms: 7,7-dimethyl-2-(1,4,5,6-tetrahydrocyclopenta[c]pyrazol-3-yl)-5,6,7,8-tetrahydroimidazo[4,5-c]azepin-4(1H)-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 7.5211077
• H Acceptors: 3
• H Donor: 3
• LogD (pH = 5.5): 1.7893443
• LogD (pH = 7.4): 1.5868727
• Log P: 1.7930508
• Molar Refractivity: 90.7574 cm^3
• Polarizability: 30.196806 Å^3
• Polar Surface Area: 86.46 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 3
• Log P: 1.95
• LOG S: -2.94
• Polar Surface Area: 86.46 Å^2
• Rotatable Bonds: 1