5-(5-ethylfuran-2-yl)-1H,5H,6H,7H,8H-pyrido[3,2-f]indazol-7-one

• ChemBase ID: 650926
• Molecular Formular: C16H15N3O2
• Molecular Mass: 281.3092
• Monoisotopic Mass: 281.11642674
• SMILES: c12c(C(c3oc(cc3)CC)CC(=O)N1)cc1c(c2)[nH]nc1
• Canonical SMILES: CCc1ccc(o1)C1CC(=O)Nc2c1cc1cn[nH]c1c2
• InChI: InChI=1S/C16H15N3O2/c1-2-10-3-4-15(21-10)12-6-16(20)18-14-7-13-9(5-11(12)14)8-17-19-13/h3-5,7-8,12H,2,6H2,1H3,(H,17,19)(H,18,20)
• InChIKey: BURKJNDFBKQEPA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(5-ethylfuran-2-yl)-1H,5H,6H,7H,8H-pyrido[3,2-f]indazol-7-one
• IUPAC Traditional name: 5-(5-ethylfuran-2-yl)-1H,5H,6H,8H-pyrido[3,2-f]indazol-7-one
• Synonyms: 5-(5-ethyl-2-furyl)-1,5,6,8-tetrahydro-7H-pyrazolo[4,3-g]quinolin-7-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.99843
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 1.9648594
• LogD (pH = 7.4): 1.9648695
• Log P: 1.9648805
• Molar Refractivity: 80.9862 cm^3
• Polarizability: 30.686407 Å^3
• Polar Surface Area: 70.92 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 3.13
• LOG S: -3.92
• Polar Surface Area: 70.92 Å^2
• Rotatable Bonds: 2