N-[(4-oxo-3,4-dihydrophthalazin-1-yl)methyl]-1H,4H,5H,6H,7H-imidazo[4,5-c]pyridine-4-carboxamide

• ChemBase ID: 435393
• Molecular Formular: C16H16N6O2
• Molecular Mass: 324.33724
• Monoisotopic Mass: 324.13347378
• SMILES: c12C(C(=O)NCc3n[nH]c(=O)c4c3cccc4)NCCc2[nH]cn1
• Canonical SMILES: O=C(C1NCCc2c1nc[nH]2)NCc1n[nH]c(=O)c2c1cccc2
• InChI: InChI=1S/C16H16N6O2/c23-15-10-4-2-1-3-9(10)12(21-22-15)7-18-16(24)14-13-11(5-6-17-14)19-8-20-13/h1-4,8,14,17H,5-7H2,(H,18,24)(H,19,20)(H,22,23)
• InChIKey: ZYWZIEITTPYIPS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(4-oxo-3,4-dihydrophthalazin-1-yl)methyl]-1H,4H,5H,6H,7H-imidazo[4,5-c]pyridine-4-carboxamide
• IUPAC Traditional name: N-[(4-oxo-3H-phthalazin-1-yl)methyl]-1H,4H,5H,6H,7H-imidazo[4,5-c]pyridine-4-carboxamide
• Synonyms: N-[(4-oxo-3,4-dihydro-1-phthalazinyl)methyl]-4,5,6,7-tetrahydro-1H-imidazo[4,5-c]pyridine-4-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.022663
• H Acceptors: 5
• H Donor: 4
• LogD (pH = 5.5): -2.06588
• LogD (pH = 7.4): -0.9268102
• Log P: -0.8268007
• Molar Refractivity: 87.1723 cm^3
• Polarizability: 32.573383 Å^3
• Polar Surface Area: 111.27 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 4
• Log P: -1.6
• LOG S: -1.51
• Polar Surface Area: 115.56 Å^2
• Rotatable Bonds: 3