2-[2-(1H-1,2,3-benzotriazol-1-yl)ethyl]-1H,4H,5H,6H,7H,8H-imidazo[4,5-c]azepin-4-one

• ChemBase ID: 844372
• Molecular Formular: C15H16N6O
• Molecular Mass: 296.32714
• Monoisotopic Mass: 296.13855916
• SMILES: c12nc([nH]c1CCCNC2=O)CCn1nnc2c1cccc2
• Canonical SMILES: O=C1NCCCc2c1nc([nH]2)CCn1nnc2c1cccc2
• InChI: InChI=1S/C15H16N6O/c22-15-14-11(5-3-8-16-15)17-13(18-14)7-9-21-12-6-2-1-4-10(12)19-20-21/h1-2,4,6H,3,5,7-9H2,(H,16,22)(H,17,18)
• InChIKey: PTAOZRLYZMJCFO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[2-(1H-1,2,3-benzotriazol-1-yl)ethyl]-1H,4H,5H,6H,7H,8H-imidazo[4,5-c]azepin-4-one
• IUPAC Traditional name: 2-[2-(1,2,3-benzotriazol-1-yl)ethyl]-1H,5H,6H,7H,8H-imidazo[4,5-c]azepin-4-one
• Synonyms: 2-[2-(1H-1,2,3-benzotriazol-1-yl)ethyl]-5,6,7,8-tetrahydroimidazo[4,5-c]azepin-4(1H)-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.791635
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.0414019
• LogD (pH = 7.4): 1.0482079
• Log P: 1.0498581
• Molar Refractivity: 92.4131 cm^3
• Polarizability: 31.342258 Å^3
• Polar Surface Area: 88.49 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 0.56
• LOG S: -1.84
• Polar Surface Area: 88.49 Å^2
• Rotatable Bonds: 3