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

• ChemBase ID: 753999
• Molecular Formular: C14H11N3OS
• Molecular Mass: 269.32164
• Monoisotopic Mass: 269.06228299
• SMILES: c12c(C(c3cscc3)CC(=O)N1)cc1c(c2)[nH]nc1
• Canonical SMILES: O=C1Nc2cc3[nH]ncc3cc2C(C1)c1cscc1
• InChI: InChI=1S/C14H11N3OS/c18-14-4-10(8-1-2-19-7-8)11-3-9-6-15-17-12(9)5-13(11)16-14/h1-3,5-7,10H,4H2,(H,15,17)(H,16,18)
• InChIKey: ZPUNBPKJEDEXOZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.998049
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 2.0409245
• LogD (pH = 7.4): 2.0409348
• Log P: 2.0409458
• Molar Refractivity: 75.9504 cm^3
• Polarizability: 28.864824 Å^3
• Polar Surface Area: 57.78 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 2
• Log P: 2.57
• LOG S: -3.36
• Polar Surface Area: 57.78 Å^2
• Rotatable Bonds: 1