14-(1-ethyl-1H-1,2,4-triazol-5-yl)-2,8,11-triazatricyclo[7.5.0.02,7]tetradeca-1(9),3,5,7-tetraen-12-one

• ChemBase ID: 414570
• Molecular Formular: C15H16N6O
• Molecular Mass: 296.32714
• Monoisotopic Mass: 296.13855916
• SMILES: c12C(c3ncnn3CC)CC(=O)NCc1nc1n2cccc1
• Canonical SMILES: CCn1ncnc1C1CC(=O)NCc2c1n1ccccc1n2
• InChI: InChI=1S/C15H16N6O/c1-2-21-15(17-9-18-21)10-7-13(22)16-8-11-14(10)20-6-4-3-5-12(20)19-11/h3-6,9-10H,2,7-8H2,1H3,(H,16,22)
• InChIKey: BLJNWZHXNIBWRW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 14-(1-ethyl-1H-1,2,4-triazol-5-yl)-2,8,11-triazatricyclo[7.5.0.0^2,^7]tetradeca-1(9),3,5,7-tetraen-12-one
• IUPAC Traditional name: 14-(2-ethyl-1,2,4-triazol-3-yl)-2,8,11-triazatricyclo[7.5.0.0^2,^7]tetradeca-1(9),3,5,7-tetraen-12-one
• Synonyms: 5-(1-ethyl-1H-1,2,4-triazol-5-yl)-1,2,4,5-tetrahydro-3H-pyrido[1',2':1,2]imidazo[4,5-c]azepin-3-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.6740885
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.68865544
• LogD (pH = 7.4): -0.35484365
• Log P: -0.3481507
• Molar Refractivity: 93.3948 cm^3
• Polarizability: 30.276066 Å^3
• Polar Surface Area: 77.11 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: -0.67
• LOG S: -2.1
• Polar Surface Area: 77.11 Å^2
• Rotatable Bonds: 2