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

• ChemBase ID: 582895
• Molecular Formular: C18H21N5O2
• Molecular Mass: 339.39164
• Monoisotopic Mass: 339.16952494
• SMILES: n1(nc(c2c(c1=O)cccc2)C)CC(=O)NC(c1nc(c[nH]1)C)CC
• Canonical SMILES: CCC(c1[nH]cc(n1)C)NC(=O)Cn1nc(C)c2c(c1=O)cccc2
• InChI: InChI=1S/C18H21N5O2/c1-4-15(17-19-9-11(2)20-17)21-16(24)10-23-18(25)14-8-6-5-7-13(14)12(3)22-23/h5-9,15H,4,10H2,1-3H3,(H,19,20)(H,21,24)
• InChIKey: LMWLEVZMENIWQH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.485095
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.27484697
• LogD (pH = 7.4): 0.83884937
• Log P: 0.8552533
• Molar Refractivity: 94.2003 cm^3
• Polarizability: 35.43634 Å^3
• Polar Surface Area: 90.45 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 0.54
• LOG S: -2.14
• Polar Surface Area: 92.67 Å^2
• Rotatable Bonds: 5