2-{2-[2-(6-methylpyridin-2-yl)-1H-imidazol-1-yl]ethyl}-1,2,3,4-tetrahydrophthalazine-1,4-dione

• ChemBase ID: 844349
• Molecular Formular: C19H17N5O2
• Molecular Mass: 347.37058
• Monoisotopic Mass: 347.13822481
• SMILES: n1(c(=O)c2c(c(=O)[nH]1)cccc2)CCn1c(ncc1)c1nc(ccc1)C
• Canonical SMILES: Cc1cccc(n1)c1nccn1CCn1[nH]c(=O)c2c(c1=O)cccc2
• InChI: InChI=1S/C19H17N5O2/c1-13-5-4-8-16(21-13)17-20-9-10-23(17)11-12-24-19(26)15-7-3-2-6-14(15)18(25)22-24/h2-10H,11-12H2,1H3,(H,22,25)
• InChIKey: RTELCZSJTRIYIE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{2-[2-(6-methylpyridin-2-yl)-1H-imidazol-1-yl]ethyl}-1,2,3,4-tetrahydrophthalazine-1,4-dione
• IUPAC Traditional name: 2-{2-[2-(6-methylpyridin-2-yl)imidazol-1-yl]ethyl}-3H-phthalazine-1,4-dione
• Synonyms: 2-{2-[2-(6-methylpyridin-2-yl)-1H-imidazol-1-yl]ethyl}-2,3-dihydrophthalazine-1,4-dione

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.7772
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.5682061
• LogD (pH = 7.4): 1.5702603
• Log P: 1.5702866
• Molar Refractivity: 106.6162 cm^3
• Polarizability: 36.50057 Å^3
• Polar Surface Area: 80.12 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 0.18
• LOG S: -3.2
• Polar Surface Area: 85.57 Å^2
• Rotatable Bonds: 4