2-(2-cyclopentylethyl)-1H,4H,5H,6H,7H,8H-imidazo[4,5-c]azepin-4-one

• ChemBase ID: 707205
• Molecular Formular: C14H21N3O
• Molecular Mass: 247.33604
• Monoisotopic Mass: 247.16846231
• SMILES: c12nc([nH]c1CCCNC2=O)CCC1CCCC1
• Canonical SMILES: O=C1NCCCc2c1nc([nH]2)CCC1CCCC1
• InChI: InChI=1S/C14H21N3O/c18-14-13-11(6-3-9-15-14)16-12(17-13)8-7-10-4-1-2-5-10/h10H,1-9H2,(H,15,18)(H,16,17)
• InChIKey: PLEKSVNIEWYJBW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.953401
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 1.9764675
• LogD (pH = 7.4): 1.9874424
• Log P: 1.9886618
• Molar Refractivity: 70.776 cm^3
• Polarizability: 26.866562 Å^3
• Polar Surface Area: 57.78 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 2
• Log P: 2.66
• LOG S: -3.27
• Polar Surface Area: 57.78 Å^2
• Rotatable Bonds: 3