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

• ChemBase ID: 747523
• Molecular Formular: C20H17N3O3
• Molecular Mass: 347.36728
• Monoisotopic Mass: 347.12699142
• SMILES: c12c(C(C3=Cc4c(OC3)c(OC)ccc4)CC(=O)N1)cc1c(c2)[nH]nc1
• Canonical SMILES: COc1cccc2c1OCC(=C2)C1CC(=O)Nc2c1cc1cn[nH]c1c2
• InChI: InChI=1S/C20H17N3O3/c1-25-18-4-2-3-11-5-13(10-26-20(11)18)14-7-19(24)22-17-8-16-12(6-15(14)17)9-21-23-16/h2-6,8-9,14H,7,10H2,1H3,(H,21,23)(H,22,24)
• InChIKey: LYEOMRXFGCYQOM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.998
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 2.036223
• LogD (pH = 7.4): 2.0362332
• Log P: 2.0362442
• Molar Refractivity: 99.885 cm^3
• Polarizability: 38.04362 Å^3
• Polar Surface Area: 76.24 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 3.15
• LOG S: -4.42
• Polar Surface Area: 76.24 Å^2
• Rotatable Bonds: 2