N-[(6-fluoro-1H-1,3-benzodiazol-2-yl)methyl]-N,3-dimethyl-4-oxo-3,4-dihydrophthalazine-1-carboxamide

• ChemBase ID: 496404
• Molecular Formular: C19H16FN5O2
• Molecular Mass: 365.3610432
• Monoisotopic Mass: 365.128803
• SMILES: c1(nn(c(=O)c2c1cccc2)C)C(=O)N(Cc1nc2c([nH]1)cc(cc2)F)C
• Canonical SMILES: Fc1ccc2c(c1)[nH]c(n2)CN(C(=O)c1nn(C)c(=O)c2c1cccc2)C
• InChI: InChI=1S/C19H16FN5O2/c1-24(10-16-21-14-8-7-11(20)9-15(14)22-16)19(27)17-12-5-3-4-6-13(12)18(26)25(2)23-17/h3-9H,10H2,1-2H3,(H,21,22)
• InChIKey: TUEUCRMHLLYHGR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(6-fluoro-1H-1,3-benzodiazol-2-yl)methyl]-N,3-dimethyl-4-oxo-3,4-dihydrophthalazine-1-carboxamide
• IUPAC Traditional name: N-[(5-fluoro-3H-1,3-benzodiazol-2-yl)methyl]-N,3-dimethyl-4-oxophthalazine-1-carboxamide
• Synonyms: N-[(6-fluoro-1H-benzimidazol-2-yl)methyl]-N,3-dimethyl-4-oxo-3,4-dihydro-1-phthalazinecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.068975
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.7356027
• LogD (pH = 7.4): 1.8829517
• Log P: 1.8853135
• Molar Refractivity: 97.37 cm^3
• Polarizability: 37.141026 Å^3
• Polar Surface Area: 81.66 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 1.17
• LOG S: -4.16
• Polar Surface Area: 83.88 Å^2
• Rotatable Bonds: 3