N-{1-[(2-methoxyphenyl)methyl]-1H-pyrazol-5-yl}-2-[6-oxo-4-(pyrrolidin-1-yl)-1,6-dihydropyridazin-1-yl]acetamide

• ChemBase ID: 463149
• Molecular Formular: C21H24N6O3
• Molecular Mass: 408.45366
• Monoisotopic Mass: 408.19098866
• SMILES: n1(c(=O)cc(cn1)N1CCCC1)CC(=O)Nc1n(ncc1)Cc1c(OC)cccc1
• Canonical SMILES: COc1ccccc1Cn1nccc1NC(=O)Cn1ncc(cc1=O)N1CCCC1
• InChI: InChI=1S/C21H24N6O3/c1-30-18-7-3-2-6-16(18)14-26-19(8-9-22-26)24-20(28)15-27-21(29)12-17(13-23-27)25-10-4-5-11-25/h2-3,6-9,12-13H,4-5,10-11,14-15H2,1H3,(H,24,28)
• InChIKey: INRVOPNNJBLPRM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{1-[(2-methoxyphenyl)methyl]-1H-pyrazol-5-yl}-2-[6-oxo-4-(pyrrolidin-1-yl)-1,6-dihydropyridazin-1-yl]acetamide
• IUPAC Traditional name: N-{2-[(2-methoxyphenyl)methyl]pyrazol-3-yl}-2-[6-oxo-4-(pyrrolidin-1-yl)pyridazin-1-yl]acetamide
• Synonyms: N-[1-(2-methoxybenzyl)-1H-pyrazol-5-yl]-2-(6-oxo-4-pyrrolidin-1-ylpyridazin-1(6H)-yl)acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.540267
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 1.0042913
• LogD (pH = 7.4): 1.0043298
• Log P: 1.004362
• Molar Refractivity: 125.6872 cm^3
• Polarizability: 42.03449 Å^3
• Polar Surface Area: 92.06 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 0.75
• LOG S: -2.82
• Polar Surface Area: 94.28 Å^2
• Rotatable Bonds: 7