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

• ChemBase ID: 584287
• Molecular Formular: C17H17N5O
• Molecular Mass: 307.34978
• Monoisotopic Mass: 307.14331019
• SMILES: c12nc([nH]c1CCCNC2=O)Cc1cn(nc1)c1ccccc1
• Canonical SMILES: O=C1NCCCc2c1nc([nH]2)Cc1cnn(c1)c1ccccc1
• InChI: InChI=1S/C17H17N5O/c23-17-16-14(7-4-8-18-17)20-15(21-16)9-12-10-19-22(11-12)13-5-2-1-3-6-13/h1-3,5-6,10-11H,4,7-9H2,(H,18,23)(H,20,21)
• InChIKey: ZJAPPTRQTHDJGO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.540829
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 1.6013883
• LogD (pH = 7.4): 1.6039054
• Log P: 1.6067164
• Molar Refractivity: 88.0823 cm^3
• Polarizability: 33.209522 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: 1.66
• LOG S: -2.86
• Polar Surface Area: 75.6 Å^2
• Rotatable Bonds: 3