2-(4-methyl-1-oxo-1,2-dihydrophthalazin-2-yl)-N-[3-(4H-1,2,4-triazol-4-yl)propyl]acetamide

• ChemBase ID: 823596
• Molecular Formular: C16H18N6O2
• Molecular Mass: 326.35312
• Monoisotopic Mass: 326.14912385
• SMILES: n1(nc(c2c(c1=O)cccc2)C)CC(=O)NCCCn1cnnc1
• Canonical SMILES: O=C(Cn1nc(C)c2c(c1=O)cccc2)NCCCn1cnnc1
• InChI: InChI=1S/C16H18N6O2/c1-12-13-5-2-3-6-14(13)16(24)22(20-12)9-15(23)17-7-4-8-21-10-18-19-11-21/h2-3,5-6,10-11H,4,7-9H2,1H3,(H,17,23)
• InChIKey: XWJDYLQLAYURJK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(4-methyl-1-oxo-1,2-dihydrophthalazin-2-yl)-N-[3-(4H-1,2,4-triazol-4-yl)propyl]acetamide
• IUPAC Traditional name: 2-(4-methyl-1-oxophthalazin-2-yl)-N-[3-(1,2,4-triazol-4-yl)propyl]acetamide
• Synonyms: 2-(4-methyl-1-oxo-2(1H)-phthalazinyl)-N-[3-(4H-1,2,4-triazol-4-yl)propyl]acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.761612
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -1.0404155
• LogD (pH = 7.4): -1.0401416
• Log P: -1.0401381
• Molar Refractivity: 90.7186 cm^3
• Polarizability: 32.82584 Å^3
• Polar Surface Area: 92.48 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: -1.21
• LOG S: -1.86
• Polar Surface Area: 94.7 Å^2
• Rotatable Bonds: 6