2-(4-methyl-1-oxo-1,2-dihydrophthalazin-2-yl)-N-{[1-(2-methylpropyl)-1H-imidazol-5-yl]methyl}acetamide

• ChemBase ID: 661622
• Molecular Formular: C19H23N5O2
• Molecular Mass: 353.41822
• Monoisotopic Mass: 353.185175
• SMILES: n1(nc(c2c(c1=O)cccc2)C)CC(=O)NCc1n(cnc1)CC(C)C
• Canonical SMILES: CC(Cn1cncc1CNC(=O)Cn1nc(C)c2c(c1=O)cccc2)C
• InChI: InChI=1S/C19H23N5O2/c1-13(2)10-23-12-20-8-15(23)9-21-18(25)11-24-19(26)17-7-5-4-6-16(17)14(3)22-24/h4-8,12-13H,9-11H2,1-3H3,(H,21,25)
• InChIKey: CXGNDQAZYCTHQX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(4-methyl-1-oxo-1,2-dihydrophthalazin-2-yl)-N-{[1-(2-methylpropyl)-1H-imidazol-5-yl]methyl}acetamide
• IUPAC Traditional name: 2-(4-methyl-1-oxophthalazin-2-yl)-N-{[3-(2-methylpropyl)imidazol-4-yl]methyl}acetamide
• Synonyms: N-[(1-isobutyl-1H-imidazol-5-yl)methyl]-2-(4-methyl-1-oxo-2(1H)-phthalazinyl)acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.552255
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.47212663
• LogD (pH = 7.4): 0.91487956
• Log P: 0.9474104
• Molar Refractivity: 99.7823 cm^3
• Polarizability: 37.267365 Å^3
• Polar Surface Area: 79.59 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 0.22
• LOG S: -3.27
• Polar Surface Area: 81.81 Å^2
• Rotatable Bonds: 6