2-[4-(2-methyl-1H-imidazol-1-yl)phenyl]-1H,4H,5H,6H,7H,8H-imidazo[4,5-c]azepin-4-one

• ChemBase ID: 609399
• Molecular Formular: C17H17N5O
• Molecular Mass: 307.34978
• Monoisotopic Mass: 307.14331019
• SMILES: c12nc([nH]c1CCCNC2=O)c1ccc(n2c(ncc2)C)cc1
• Canonical SMILES: O=C1NCCCc2c1nc([nH]2)c1ccc(cc1)n1ccnc1C
• InChI: InChI=1S/C17H17N5O/c1-11-18-9-10-22(11)13-6-4-12(5-7-13)16-20-14-3-2-8-19-17(23)15(14)21-16/h4-7,9-10H,2-3,8H2,1H3,(H,19,23)(H,20,21)
• InChIKey: CZRSQVICKHSNHL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[4-(2-methyl-1H-imidazol-1-yl)phenyl]-1H,4H,5H,6H,7H,8H-imidazo[4,5-c]azepin-4-one
• IUPAC Traditional name: 2-[4-(2-methylimidazol-1-yl)phenyl]-1H,5H,6H,7H,8H-imidazo[4,5-c]azepin-4-one
• Synonyms: 2-[4-(2-methyl-1H-imidazol-1-yl)phenyl]-5,6,7,8-tetrahydroimidazo[4,5-c]azepin-4(1H)-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.028019
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 0.52082497
• LogD (pH = 7.4): 1.3339753
• Log P: 1.4744928
• Molar Refractivity: 108.0487 cm^3
• Polarizability: 33.888504 Å^3
• Polar Surface Area: 75.6 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 1.88
• LOG S: -3.99
• Polar Surface Area: 75.6 Å^2
• Rotatable Bonds: 2