5-(2,3-dihydro-1,4-benzodioxin-6-yl)-1H,5H,6H,7H,8H-pyrido[3,2-f]indazol-7-one

• ChemBase ID: 581779
• Molecular Formular: C18H15N3O3
• Molecular Mass: 321.33
• Monoisotopic Mass: 321.11134136
• SMILES: c12c(C(c3cc4c(OCCO4)cc3)CC(=O)N1)cc1c(c2)[nH]nc1
• Canonical SMILES: O=C1Nc2cc3[nH]ncc3cc2C(C1)c1ccc2c(c1)OCCO2
• InChI: InChI=1S/C18H15N3O3/c22-18-7-12(10-1-2-16-17(6-10)24-4-3-23-16)13-5-11-9-19-21-14(11)8-15(13)20-18/h1-2,5-6,8-9,12H,3-4,7H2,(H,19,21)(H,20,22)
• InChIKey: HKLFRVOKNMVYOA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.99804
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.7736152
• LogD (pH = 7.4): 1.7736254
• Log P: 1.7736363
• Molar Refractivity: 89.802 cm^3
• Polarizability: 34.52378 Å^3
• Polar Surface Area: 76.24 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: 2.85
• LOG S: -3.98
• Polar Surface Area: 76.24 Å^2
• Rotatable Bonds: 1