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

• ChemBase ID: 646482
• Molecular Formular: C18H21N5O2
• Molecular Mass: 339.39164
• Monoisotopic Mass: 339.16952494
• SMILES: n1(nc(c2c(c1=O)cccc2)C)CC(=O)NCCCn1ncc(c1)C
• Canonical SMILES: O=C(Cn1nc(C)c2c(c1=O)cccc2)NCCCn1ncc(c1)C
• InChI: InChI=1S/C18H21N5O2/c1-13-10-20-22(11-13)9-5-8-19-17(24)12-23-18(25)16-7-4-3-6-15(16)14(2)21-23/h3-4,6-7,10-11H,5,8-9,12H2,1-2H3,(H,19,24)
• InChIKey: FERBLNHWHAFKNO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.933547
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.7562649
• LogD (pH = 7.4): 0.7563874
• Log P: 0.75638896
• Molar Refractivity: 106.5955 cm^3
• Polarizability: 35.430607 Å^3
• Polar Surface Area: 79.59 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 0.28
• LOG S: -3.22
• Polar Surface Area: 81.81 Å^2
• Rotatable Bonds: 6