5-[(E)-2-(4-hydroxy-3-methoxyphenyl)ethenyl]-1H,5H,6H,7H,8H-pyrido[3,2-f]indazol-7-one

• ChemBase ID: 408890
• Molecular Formular: C19H17N3O3
• Molecular Mass: 335.35658
• Monoisotopic Mass: 335.12699142
• SMILES: c12NC(=O)CC(c1cc1c(c2)[nH]nc1)/C=C/c1cc(c(cc1)O)OC
• Canonical SMILES: COc1cc(/C=C/C2CC(=O)Nc3c2cc2cn[nH]c2c3)ccc1O
• InChI: InChI=1S/C19H17N3O3/c1-25-18-6-11(3-5-17(18)23)2-4-12-8-19(24)21-16-9-15-13(7-14(12)16)10-20-22-15/h2-7,9-10,12,23H,8H2,1H3,(H,20,22)(H,21,24)/b4-2+
• InChIKey: HDUNBUFITGOJDT-DUXPYHPUSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.99571
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): 2.4091482
• LogD (pH = 7.4): 2.4080896
• Log P: 2.4091828
• Molar Refractivity: 97.6073 cm^3
• Polarizability: 36.85779 Å^3
• Polar Surface Area: 87.24 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 3
• Log P: 2.71
• LOG S: -3.96
• Polar Surface Area: 87.24 Å^2
• Rotatable Bonds: 3