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

• ChemBase ID: 232193
• Molecular Formular: C14H18N4O2
• Molecular Mass: 274.31832
• Monoisotopic Mass: 274.14297584
• SMILES: c1(nn(c(=O)c2c1cccc2)CCCCC)C(=O)NN
• Canonical SMILES: CCCCCn1nc(C(=O)NN)c2c(c1=O)cccc2
• InChI: InChI=1S/C14H18N4O2/c1-2-3-6-9-18-14(20)11-8-5-4-7-10(11)12(17-18)13(19)16-15/h4-5,7-8H,2-3,6,9,15H2,1H3,(H,16,19)
• InChIKey: DKNFFBAVXMUENO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-oxo-3-pentyl-3,4-dihydrophthalazine-1-carbohydrazide
• IUPAC Traditional name: 4-oxo-3-pentylphthalazine-1-carbohydrazide
• Synonyms: 4-Oxo-3-pentyl-3,4-dihydro-phthalazine-1-carboxylic acid hydrazide

Database IDs

• MDL Number: MFCD04606913
• PubChem SID: 164288103
• PubChem CID: 2442150

CALCULATED PROPERTIES

• Acid pKa: 11.893133
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.6823245
• LogD (pH = 7.4): 1.6833283
• Log P: 1.6833537
• Molar Refractivity: 77.4688 cm^3
• Polarizability: 28.68188 Å^3
• Polar Surface Area: 87.79 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.345

Product Information

• Purity: 95%