6-(1-ethyl-1H-pyrazol-4-yl)-1,3,8-triazatricyclo[7.4.0.02,7]trideca-2(7),8-dien-4-one

• ChemBase ID: 349691
• Molecular Formular: C15H19N5O
• Molecular Mass: 285.34426
• Monoisotopic Mass: 285.15896025
• SMILES: c12c(nc3n1CCCC3)C(c1cn(nc1)CC)CC(=O)N2
• Canonical SMILES: CCn1ncc(c1)C1CC(=O)Nc2c1nc1n2CCCC1
• InChI: InChI=1S/C15H19N5O/c1-2-19-9-10(8-16-19)11-7-13(21)18-15-14(11)17-12-5-3-4-6-20(12)15/h8-9,11H,2-7H2,1H3,(H,18,21)
• InChIKey: QUGPDGBMRZWWPW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-(1-ethyl-1H-pyrazol-4-yl)-1,3,8-triazatricyclo[7.4.0.0^2,^7]trideca-2(7),8-dien-4-one
• IUPAC Traditional name: 6-(1-ethylpyrazol-4-yl)-1,3,8-triazatricyclo[7.4.0.0^2,^7]trideca-2(7),8-dien-4-one
• Synonyms: 4-(1-ethyl-1H-pyrazol-4-yl)-3,4,6,7,8,9-hexahydropyrido[3',2':4,5]imidazo[1,2-a]pyridin-2(1H)-one (non-preferred name)

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.514903
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.40595987
• LogD (pH = 7.4): 0.83131355
• Log P: 0.8411265
• Molar Refractivity: 91.1254 cm^3
• Polarizability: 29.639914 Å^3
• Polar Surface Area: 64.74 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 0.39
• LOG S: -1.61
• Polar Surface Area: 64.74 Å^2
• Rotatable Bonds: 2