2-{2-[2-(propan-2-yl)-1H-imidazol-1-yl]ethyl}-1,2,3,4-tetrahydrophthalazine-1,4-dione

• ChemBase ID: 582652
• Molecular Formular: C16H18N4O2
• Molecular Mass: 298.33972
• Monoisotopic Mass: 298.14297584
• SMILES: n1(c(=O)c2c(c(=O)[nH]1)cccc2)CCn1c(ncc1)C(C)C
• Canonical SMILES: CC(c1nccn1CCn1[nH]c(=O)c2c(c1=O)cccc2)C
• InChI: InChI=1S/C16H18N4O2/c1-11(2)14-17-7-8-19(14)9-10-20-16(22)13-6-4-3-5-12(13)15(21)18-20/h3-8,11H,9-10H2,1-2H3,(H,18,21)
• InChIKey: SFRAKIYDBFDNJE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{2-[2-(propan-2-yl)-1H-imidazol-1-yl]ethyl}-1,2,3,4-tetrahydrophthalazine-1,4-dione
• IUPAC Traditional name: 2-[2-(2-isopropylimidazol-1-yl)ethyl]-3H-phthalazine-1,4-dione
• Synonyms: 2-[2-(2-isopropyl-1H-imidazol-1-yl)ethyl]-2,3-dihydrophthalazine-1,4-dione

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.777201
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.6430303
• LogD (pH = 7.4): 1.4571226
• Log P: 1.6125551
• Molar Refractivity: 83.0941 cm^3
• Polarizability: 30.823769 Å^3
• Polar Surface Area: 67.23 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 0.05
• LOG S: -2.73
• Polar Surface Area: 72.68 Å^2
• Rotatable Bonds: 4