2-{2-[2-(1-ethyl-1H-1,3-benzodiazol-2-yl)-1H-imidazol-1-yl]ethyl}-1,2-dihydrophthalazin-1-one

• ChemBase ID: 484713
• Molecular Formular: C22H20N6O
• Molecular Mass: 384.4338
• Monoisotopic Mass: 384.16985929
• SMILES: c1(nc2c(n1CC)cccc2)c1n(ccn1)CCn1c(=O)c2c(cn1)cccc2
• Canonical SMILES: CCn1c2ccccc2nc1c1nccn1CCn1ncc2c(c1=O)cccc2
• InChI: InChI=1S/C22H20N6O/c1-2-27-19-10-6-5-9-18(19)25-21(27)20-23-11-12-26(20)13-14-28-22(29)17-8-4-3-7-16(17)15-24-28/h3-12,15H,2,13-14H2,1H3
• InChIKey: CLKOXAJWWKNJPS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{2-[2-(1-ethyl-1H-1,3-benzodiazol-2-yl)-1H-imidazol-1-yl]ethyl}-1,2-dihydrophthalazin-1-one
• IUPAC Traditional name: 2-{2-[2-(1-ethyl-1,3-benzodiazol-2-yl)imidazol-1-yl]ethyl}phthalazin-1-one
• Synonyms: 2-{2-[2-(1-ethyl-1H-benzimidazol-2-yl)-1H-imidazol-1-yl]ethyl}phthalazin-1(2H)-one

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 3.3228009
• LogD (pH = 7.4): 3.3886294
• Log P: 3.3895493
• Molar Refractivity: 132.6375 cm^3
• Polarizability: 42.595566 Å^3
• Polar Surface Area: 68.31 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 3.58
• LOG S: -5.06
• Polar Surface Area: 70.53 Å^2
• Rotatable Bonds: 5