5-[(1E)-1-(furan-2-yl)prop-1-en-2-yl]-1H,5H,6H,7H,8H-pyrido[3,2-f]indazol-7-one

• ChemBase ID: 775774
• Molecular Formular: C17H15N3O2
• Molecular Mass: 293.3199
• Monoisotopic Mass: 293.11642674
• SMILES: c12c(C(/C(=C/c3occc3)/C)CC(=O)N1)cc1c(c2)[nH]nc1
• Canonical SMILES: O=C1Nc2cc3[nH]ncc3cc2C(C1)/C(=C/c1ccco1)/C
• InChI: InChI=1S/C17H15N3O2/c1-10(5-12-3-2-4-22-12)13-7-17(21)19-16-8-15-11(6-14(13)16)9-18-20-15/h2-6,8-9,13H,7H2,1H3,(H,18,20)(H,19,21)/b10-5+
• InChIKey: MQTOBRXSVVLFTN-BJMVGYQFSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.99797
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 2.1740062
• LogD (pH = 7.4): 2.1740165
• Log P: 2.1740274
• Molar Refractivity: 85.8361 cm^3
• Polarizability: 32.44507 Å^3
• Polar Surface Area: 70.92 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 3.1
• LOG S: -3.99
• Polar Surface Area: 70.92 Å^2
• Rotatable Bonds: 2