5-(4-oxo-4H-chromen-3-yl)-1H,5H,6H,7H,8H-pyrido[3,2-f]indazol-7-one

• ChemBase ID: 721106
• Molecular Formular: C19H13N3O3
• Molecular Mass: 331.32482
• Monoisotopic Mass: 331.09569129
• SMILES: c1(C2c3c(NC(=O)C2)cc2c(c3)cn[nH]2)c(=O)c2c(oc1)cccc2
• Canonical SMILES: O=C1Nc2cc3[nH]ncc3cc2C(C1)c1coc2c(c1=O)cccc2
• InChI: InChI=1S/C19H13N3O3/c23-18-6-12(13-5-10-8-20-22-15(10)7-16(13)21-18)14-9-25-17-4-2-1-3-11(17)19(14)24/h1-5,7-9,12H,6H2,(H,20,22)(H,21,23)
• InChIKey: OXWRJWQBFCRKEN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.998107
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.8388466
• LogD (pH = 7.4): 1.8388567
• Log P: 1.8388677
• Molar Refractivity: 93.3906 cm^3
• Polarizability: 35.499958 Å^3
• Polar Surface Area: 84.08 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 2.16
• LOG S: -3.46
• Polar Surface Area: 87.99 Å^2
• Rotatable Bonds: 1