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

• ChemBase ID: 619619
• Molecular Formular: C14H19N5O
• Molecular Mass: 273.33356
• Monoisotopic Mass: 273.15896025
• SMILES: c12c([nH]c(n1)CCn1nccc1)CC(CNC2=O)(C)C
• Canonical SMILES: O=C1NCC(Cc2c1nc([nH]2)CCn1cccn1)(C)C
• InChI: InChI=1S/C14H19N5O/c1-14(2)8-10-12(13(20)15-9-14)18-11(17-10)4-7-19-6-3-5-16-19/h3,5-6H,4,7-9H2,1-2H3,(H,15,20)(H,17,18)
• InChIKey: QVYQFZIXFTZQIX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.78604
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 0.7603708
• LogD (pH = 7.4): 0.76730734
• Log P: 0.7689794
• Molar Refractivity: 86.9701 cm^3
• Polarizability: 28.412962 Å^3
• Polar Surface Area: 75.6 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 0.79
• LOG S: -1.87
• Polar Surface Area: 75.6 Å^2
• Rotatable Bonds: 3