2-(1-oxo-1,2-dihydrophthalazin-2-yl)-N-(4,5,6,7-tetrahydro-1H-indazol-5-yl)acetamide

• ChemBase ID: 457508
• Molecular Formular: C17H17N5O2
• Molecular Mass: 323.34918
• Monoisotopic Mass: 323.13822481
• SMILES: n1(c(=O)c2c(cn1)cccc2)CC(=O)NC1Cc2c([nH]nc2)CC1
• Canonical SMILES: O=C(Cn1ncc2c(c1=O)cccc2)NC1CCc2c(C1)cn[nH]2
• InChI: InChI=1S/C17H17N5O2/c23-16(20-13-5-6-15-12(7-13)8-18-21-15)10-22-17(24)14-4-2-1-3-11(14)9-19-22/h1-4,8-9,13H,5-7,10H2,(H,18,21)(H,20,23)
• InChIKey: OFWKDAIHMBNECA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(1-oxo-1,2-dihydrophthalazin-2-yl)-N-(4,5,6,7-tetrahydro-1H-indazol-5-yl)acetamide
• IUPAC Traditional name: 2-(1-oxophthalazin-2-yl)-N-(4,5,6,7-tetrahydro-1H-indazol-5-yl)acetamide
• Synonyms: 2-(1-oxo-2(1H)-phthalazinyl)-N-(4,5,6,7-tetrahydro-1H-indazol-5-yl)acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.299186
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.73380333
• LogD (pH = 7.4): 0.733916
• Log P: 0.73391795
• Molar Refractivity: 90.545 cm^3
• Polarizability: 32.948944 Å^3
• Polar Surface Area: 90.45 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 0.84
• LOG S: -2.27
• Polar Surface Area: 92.67 Å^2
• Rotatable Bonds: 3