2-{2-[4-(1-ethyl-1H-imidazol-2-yl)piperidin-1-yl]-2-oxoethyl}-1,2-dihydrophthalazin-1-one

• ChemBase ID: 491776
• Molecular Formular: C20H23N5O2
• Molecular Mass: 365.42892
• Monoisotopic Mass: 365.185175
• SMILES: n1(c(=O)c2c(cn1)cccc2)CC(=O)N1CCC(c2n(ccn2)CC)CC1
• Canonical SMILES: CCn1ccnc1C1CCN(CC1)C(=O)Cn1ncc2c(c1=O)cccc2
• InChI: InChI=1S/C20H23N5O2/c1-2-23-12-9-21-19(23)15-7-10-24(11-8-15)18(26)14-25-20(27)17-6-4-3-5-16(17)13-22-25/h3-6,9,12-13,15H,2,7-8,10-11,14H2,1H3
• InChIKey: RNYUDDSULCRQMP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{2-[4-(1-ethyl-1H-imidazol-2-yl)piperidin-1-yl]-2-oxoethyl}-1,2-dihydrophthalazin-1-one
• IUPAC Traditional name: 2-{2-[4-(1-ethylimidazol-2-yl)piperidin-1-yl]-2-oxoethyl}phthalazin-1-one
• Synonyms: 2-{2-[4-(1-ethyl-1H-imidazol-2-yl)piperidin-1-yl]-2-oxoethyl}phthalazin-1(2H)-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.614741
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 0.50423235
• LogD (pH = 7.4): 1.1559378
• Log P: 1.1867387
• Molar Refractivity: 103.6114 cm^3
• Polarizability: 38.38511 Å^3
• Polar Surface Area: 70.8 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 0.94
• LOG S: -2.67
• Polar Surface Area: 73.02 Å^2
• Rotatable Bonds: 4