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

• ChemBase ID: 661821
• Molecular Formular: C17H23N5O
• Molecular Mass: 313.39742
• Monoisotopic Mass: 313.19026038
• SMILES: c12nc(c3n[nH]c4c3CCCCC4)[nH]c1CC(CNC2=O)(C)C
• Canonical SMILES: O=C1NCC(Cc2c1nc([nH]2)c1n[nH]c2c1CCCCC2)(C)C
• InChI: InChI=1S/C17H23N5O/c1-17(2)8-12-14(16(23)18-9-17)20-15(19-12)13-10-6-4-3-5-7-11(10)21-22-13/h3-9H2,1-2H3,(H,18,23)(H,19,20)(H,21,22)
• InChIKey: ZCQXUPNVYJQPRX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 7.5211587
• H Acceptors: 3
• H Donor: 3
• LogD (pH = 5.5): 2.678482
• LogD (pH = 7.4): 2.4760277
• Log P: 2.682188
• Molar Refractivity: 99.9594 cm^3
• Polarizability: 33.873394 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: 3.06
• LOG S: -4.9
• Polar Surface Area: 86.46 Å^2
• Rotatable Bonds: 1