3-benzyl-4-oxo-3,4-dihydrophthalazine-1-carbohydrazide

• ChemBase ID: 230598
• Molecular Formular: C16H14N4O2
• Molecular Mass: 294.30796
• Monoisotopic Mass: 294.11167571
• SMILES: c1(nn(c(=O)c2c1cccc2)Cc1ccccc1)C(=O)NN
• Canonical SMILES: NNC(=O)c1nn(Cc2ccccc2)c(=O)c2c1cccc2
• InChI: InChI=1S/C16H14N4O2/c17-18-15(21)14-12-8-4-5-9-13(12)16(22)20(19-14)10-11-6-2-1-3-7-11/h1-9H,10,17H2,(H,18,21)
• InChIKey: NFOVJZOSPCNZRN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-benzyl-4-oxo-3,4-dihydrophthalazine-1-carbohydrazide
• IUPAC Traditional name: 3-benzyl-4-oxophthalazine-1-carbohydrazide
• Synonyms: 3-Benzyl-4-oxo-3,4-dihydro-phthalazine-1-carboxylic acid hydrazide

Database IDs

• MDL Number: MFCD03656330
• PubChem SID: 164286508
• PubChem CID: 2387103

CALCULATED PROPERTIES

• Acid pKa: 11.769993
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.6383299
• LogD (pH = 7.4): 1.6393296
• Log P: 1.6393591
• Molar Refractivity: 83.6068 cm^3
• Polarizability: 30.895382 Å^3
• Polar Surface Area: 87.79 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.997

Product Information

• Purity: 95%