N-cyclopropyl-4-methyl-3-[1-(2-methylphenyl)phthalazin-6-yl]benzamide

• ChemBase ID: 4958
• Molecular Formular: C26H23N3O
• Molecular Mass: 393.48032
• Monoisotopic Mass: 393.18411237
• SMILES: c12c(ccc(c2)c2cc(ccc2C)C(=O)NC2CC2)c(nnc1)c1ccccc1C
• Canonical SMILES: Cc1ccc(cc1c1ccc2c(c1)cnnc2c1ccccc1C)C(=O)NC1CC1
• InChI: InChI=1S/C26H23N3O/c1-16-5-3-4-6-22(16)25-23-12-9-18(13-20(23)15-27-29-25)24-14-19(8-7-17(24)2)26(30)28-21-10-11-21/h3-9,12-15,21H,10-11H2,1-2H3,(H,28,30)
• InChIKey: GQXMJOSCBRZMKE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-cyclopropyl-4-methyl-3-[1-(2-methylphenyl)phthalazin-6-yl]benzamide
• IUPAC Traditional name: N-cyclopropyl-4-methyl-3-[1-(2-methylphenyl)phthalazin-6-yl]benzamide
• Synonyms: N-cyclopropyl-4-methyl-3-[1-(2-methylphenyl)phthalazin-6-yl]benzamide

Database IDs

• PubChem SID: 99443778; 160968390
• PubChem CID: 24941253

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.398504
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 5.0118318
• LogD (pH = 7.4): 5.012299
• Log P: 5.012305
• Molar Refractivity: 121.3837 cm^3
• Polarizability: 49.31673 Å^3
• Polar Surface Area: 54.88 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: false

ALOGPS 2.1

• Log P: 4.77
• LOG S: -5.76
• Solubility (Water): 6.86e-04 g/l

DETAILS

DrugBank - DB07307

Drug information: experimental