N-{[2-(2-methyl-1H-imidazol-1-yl)phenyl]methyl}-4-oxo-3,4-dihydrophthalazine-1-carboxamide

• ChemBase ID: 375807
• Molecular Formular: C20H17N5O2
• Molecular Mass: 359.38128
• Monoisotopic Mass: 359.13822481
• SMILES: c1(n[nH]c(=O)c2c1cccc2)C(=O)NCc1c(n2c(ncc2)C)cccc1
• Canonical SMILES: O=C(c1n[nH]c(=O)c2c1cccc2)NCc1ccccc1n1ccnc1C
• InChI: InChI=1S/C20H17N5O2/c1-13-21-10-11-25(13)17-9-5-2-6-14(17)12-22-20(27)18-15-7-3-4-8-16(15)19(26)24-23-18/h2-11H,12H2,1H3,(H,22,27)(H,24,26)
• InChIKey: HSCWWGMAWDANJZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{[2-(2-methyl-1H-imidazol-1-yl)phenyl]methyl}-4-oxo-3,4-dihydrophthalazine-1-carboxamide
• IUPAC Traditional name: N-{[2-(2-methylimidazol-1-yl)phenyl]methyl}-4-oxo-3H-phthalazine-1-carboxamide
• Synonyms: N-[2-(2-methyl-1H-imidazol-1-yl)benzyl]-4-oxo-3,4-dihydro-1-phthalazinecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.809935
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.87045103
• LogD (pH = 7.4): 1.6883173
• Log P: 1.822064
• Molar Refractivity: 111.5118 cm^3
• Polarizability: 38.31401 Å^3
• Polar Surface Area: 88.38 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 1.76
• LOG S: -5.13
• Polar Surface Area: 92.67 Å^2
• Rotatable Bonds: 4