2-(4-methyl-1-oxo-1,2-dihydrophthalazin-2-yl)-N-{3-[2-(propan-2-yl)-1H-imidazol-1-yl]propyl}acetamide

• ChemBase ID: 457286
• Molecular Formular: C20H25N5O2
• Molecular Mass: 367.4448
• Monoisotopic Mass: 367.20082507
• SMILES: n1(nc(c2c(c1=O)cccc2)C)CC(=O)NCCCn1c(ncc1)C(C)C
• Canonical SMILES: O=C(Cn1nc(C)c2c(c1=O)cccc2)NCCCn1ccnc1C(C)C
• InChI: InChI=1S/C20H25N5O2/c1-14(2)19-22-10-12-24(19)11-6-9-21-18(26)13-25-20(27)17-8-5-4-7-16(17)15(3)23-25/h4-5,7-8,10,12,14H,6,9,11,13H2,1-3H3,(H,21,26)
• InChIKey: MOFKHAGQLXEFEV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(4-methyl-1-oxo-1,2-dihydrophthalazin-2-yl)-N-{3-[2-(propan-2-yl)-1H-imidazol-1-yl]propyl}acetamide
• IUPAC Traditional name: N-[3-(2-isopropylimidazol-1-yl)propyl]-2-(4-methyl-1-oxophthalazin-2-yl)acetamide
• Synonyms: N-[3-(2-isopropyl-1H-imidazol-1-yl)propyl]-2-(4-methyl-1-oxo-2(1H)-phthalazinyl)acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.058182
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.3154263
• LogD (pH = 7.4): 1.1287296
• Log P: 1.2869004
• Molar Refractivity: 104.1445 cm^3
• Polarizability: 39.1098 Å^3
• Polar Surface Area: 79.59 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 0.41
• LOG S: -2.23
• Polar Surface Area: 81.81 Å^2
• Rotatable Bonds: 7