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

• ChemBase ID: 460893
• Molecular Formular: C18H13N5O
• Molecular Mass: 315.32872
• Monoisotopic Mass: 315.11201006
• SMILES: c12c(C(c3nc4c(nc3)cccc4)CC(=O)N1)cc1c(c2)[nH]nc1
• Canonical SMILES: O=C1Nc2cc3[nH]ncc3cc2C(C1)c1cnc2c(n1)cccc2
• InChI: InChI=1S/C18H13N5O/c24-18-6-12(17-9-19-13-3-1-2-4-14(13)21-17)11-5-10-8-20-23-15(10)7-16(11)22-18/h1-5,7-9,12H,6H2,(H,20,23)(H,22,24)
• InChIKey: HJAKVGYMKHAYPE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.998363
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.716167
• LogD (pH = 7.4): 1.7162082
• Log P: 1.7162195
• Molar Refractivity: 89.8391 cm^3
• Polarizability: 35.97325 Å^3
• Polar Surface Area: 83.56 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: 2.06
• LOG S: -4.37
• Polar Surface Area: 83.56 Å^2
• Rotatable Bonds: 1