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

• ChemBase ID: 383368
• Molecular Formular: C18H15N3O4
• Molecular Mass: 337.3294
• Monoisotopic Mass: 337.10625598
• SMILES: c12c(C(c3cc4c(c(c3)OC)OCO4)CC(=O)N1)cc1c(c2)[nH]nc1
• Canonical SMILES: COc1cc(cc2c1OCO2)C1CC(=O)Nc2c1cc1cn[nH]c1c2
• InChI: InChI=1S/C18H15N3O4/c1-23-15-3-9(4-16-18(15)25-8-24-16)11-5-17(22)20-14-6-13-10(2-12(11)14)7-19-21-13/h2-4,6-7,11H,5,8H2,1H3,(H,19,21)(H,20,22)
• InChIKey: PYIBREZPQLUVTK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.99804
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 1.7260449
• LogD (pH = 7.4): 1.726055
• Log P: 1.726066
• Molar Refractivity: 91.0747 cm^3
• Polarizability: 35.208187 Å^3
• Polar Surface Area: 85.47 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 2.48
• LOG S: -3.78
• Polar Surface Area: 85.47 Å^2
• Rotatable Bonds: 2