5-[4-(dimethylamino)phenyl]-1H,5H,6H,7H,8H-pyrido[3,2-f]indazol-7-one

• ChemBase ID: 447480
• Molecular Formular: C18H18N4O
• Molecular Mass: 306.36172
• Monoisotopic Mass: 306.14806122
• SMILES: c12c(C(CC(=O)N1)c1ccc(N(C)C)cc1)cc1c(c2)[nH]nc1
• Canonical SMILES: O=C1Nc2cc3[nH]ncc3cc2C(C1)c1ccc(cc1)N(C)C
• InChI: InChI=1S/C18H18N4O/c1-22(2)13-5-3-11(4-6-13)14-8-18(23)20-17-9-16-12(7-15(14)17)10-19-21-16/h3-7,9-10,14H,8H2,1-2H3,(H,19,21)(H,20,23)
• InChIKey: AXYVROVRMAWEEC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Log P: 2.3685477
• Molar Refractivity: 93.2732 cm^3
• Polarizability: 35.057137 Å^3
• Polar Surface Area: 61.02 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true
• Acid pKa: 11.998039
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 2.2740362
• LogD (pH = 7.4): 2.3672097

供应商提供(Chembridge)

• Log P: 3.09
• LOG S: -4.07
• Polar Surface Area: 61.02 Å^2
• Rotatable Bonds: 2
• H Acceptors: 2
• H Donor: 2