N-{2-[2-(3,6-dioxo-1,2,3,6-tetrahydropyridazin-1-yl)acetamido]-4-methylphenyl}pentanamide

• ChemBase ID: 703779
• Molecular Formular: C18H22N4O4
• Molecular Mass: 358.39168
• Monoisotopic Mass: 358.1641052
• SMILES: n1([nH]c(=O)ccc1=O)CC(=O)Nc1c(NC(=O)CCCC)ccc(c1)C
• Canonical SMILES: Cc1cc(NC(=O)Cn2[nH]c(=O)ccc2=O)c(cc1)NC(=O)CCCC
• InChI: InChI=1S/C18H22N4O4/c1-3-4-5-15(23)19-13-7-6-12(2)10-14(13)20-17(25)11-22-18(26)9-8-16(24)21-22/h6-10H,3-5,11H2,1-2H3,(H,19,23)(H,20,25)(H,21,24)
• InChIKey: KQRZERIXDNVCQR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{2-[2-(3,6-dioxo-1,2,3,6-tetrahydropyridazin-1-yl)acetamido]-4-methylphenyl}pentanamide
• IUPAC Traditional name: N-{2-[2-(3,6-dioxo-2H-pyridazin-1-yl)acetamido]-4-methylphenyl}pentanamide
• Synonyms: N-(2-{[(3,6-dioxo-3,6-dihydropyridazin-1(2H)-yl)acetyl]amino}-4-methylphenyl)pentanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.233527
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): 1.2627984
• LogD (pH = 7.4): 1.2622396
• Log P: 1.2628056
• Molar Refractivity: 99.6431 cm^3
• Polarizability: 36.249134 Å^3
• Polar Surface Area: 107.61 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 3
• Log P: 1.96
• LOG S: -3.49
• Polar Surface Area: 113.06 Å^2
• Rotatable Bonds: 7