N-[2-(3,6-dioxo-1,2,3,6-tetrahydropyridazin-1-yl)ethyl]-1-[(4-methylphenyl)amino]cyclopentane-1-carboxamide

• ChemBase ID: 512733
• Molecular Formular: C19H24N4O3
• Molecular Mass: 356.41886
• Monoisotopic Mass: 356.18484065
• SMILES: n1([nH]c(=O)ccc1=O)CCNC(=O)C1(Nc2ccc(cc2)C)CCCC1
• Canonical SMILES: O=C(C1(CCCC1)Nc1ccc(cc1)C)NCCn1[nH]c(=O)ccc1=O
• InChI: InChI=1S/C19H24N4O3/c1-14-4-6-15(7-5-14)21-19(10-2-3-11-19)18(26)20-12-13-23-17(25)9-8-16(24)22-23/h4-9,21H,2-3,10-13H2,1H3,(H,20,26)(H,22,24)
• InChIKey: QEOOWDANVSJXOA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[2-(3,6-dioxo-1,2,3,6-tetrahydropyridazin-1-yl)ethyl]-1-[(4-methylphenyl)amino]cyclopentane-1-carboxamide
• IUPAC Traditional name: N-[2-(3,6-dioxo-2H-pyridazin-1-yl)ethyl]-1-[(4-methylphenyl)amino]cyclopentane-1-carboxamide
• Synonyms: N-[2-(3,6-dioxo-3,6-dihydropyridazin-1(2H)-yl)ethyl]-1-[(4-methylphenyl)amino]cyclopentanecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.758585
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): 1.2747425
• LogD (pH = 7.4): 1.2750274
• Log P: 1.2752017
• Molar Refractivity: 100.1286 cm^3
• Polarizability: 37.282974 Å^3
• Polar Surface Area: 90.54 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 3
• Log P: 2.86
• LOG S: -4.24
• Polar Surface Area: 95.99 Å^2
• Rotatable Bonds: 6