2-(4-methyl-1-oxo-1,2-dihydrophthalazin-2-yl)-N-[(1-methyl-1H-imidazol-2-yl)methyl]-N-propylacetamide

• ChemBase ID: 696417
• Molecular Formular: C19H23N5O2
• Molecular Mass: 353.41822
• Monoisotopic Mass: 353.185175
• SMILES: n1(nc(c2c(c1=O)cccc2)C)CC(=O)N(Cc1n(ccn1)C)CCC
• Canonical SMILES: CCCN(C(=O)Cn1nc(C)c2c(c1=O)cccc2)Cc1nccn1C
• InChI: InChI=1S/C19H23N5O2/c1-4-10-23(12-17-20-9-11-22(17)3)18(25)13-24-19(26)16-8-6-5-7-15(16)14(2)21-24/h5-9,11H,4,10,12-13H2,1-3H3
• InChIKey: QDUPMJXVYPDWFI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(4-methyl-1-oxo-1,2-dihydrophthalazin-2-yl)-N-[(1-methyl-1H-imidazol-2-yl)methyl]-N-propylacetamide
• IUPAC Traditional name: 2-(4-methyl-1-oxophthalazin-2-yl)-N-[(1-methylimidazol-2-yl)methyl]-N-propylacetamide
• Synonyms: N-[(1-methyl-1H-imidazol-2-yl)methyl]-2-(4-methyl-1-oxo-2(1H)-phthalazinyl)-N-propylacetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.540919
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 0.41056603
• LogD (pH = 7.4): 0.9416088
• Log P: 0.95927894
• Molar Refractivity: 99.6569 cm^3
• Polarizability: 37.268436 Å^3
• Polar Surface Area: 70.8 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 0.81
• LOG S: -2.47
• Polar Surface Area: 73.02 Å^2
• Rotatable Bonds: 6