N-[3-methyl-1-(pyridin-2-yl)-1H-pyrazol-5-yl]-2-[6-oxo-4-(pyrrolidin-1-yl)-1,6-dihydropyridazin-1-yl]acetamide

• ChemBase ID: 645399
• Molecular Formular: C19H21N7O2
• Molecular Mass: 379.41574
• Monoisotopic Mass: 379.17567295
• SMILES: c1(n(nc(c1)C)c1ncccc1)NC(=O)Cn1c(=O)cc(cn1)N1CCCC1
• Canonical SMILES: O=C(Nc1cc(nn1c1ccccn1)C)Cn1ncc(cc1=O)N1CCCC1
• InChI: InChI=1S/C19H21N7O2/c1-14-10-17(26(23-14)16-6-2-3-7-20-16)22-18(27)13-25-19(28)11-15(12-21-25)24-8-4-5-9-24/h2-3,6-7,10-12H,4-5,8-9,13H2,1H3,(H,22,27)
• InChIKey: NNYLURSPWFNVLB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.51013
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 0.60345846
• LogD (pH = 7.4): 0.60363764
• Log P: 0.6036739
• Molar Refractivity: 106.8178 cm^3
• Polarizability: 38.63202 Å^3
• Polar Surface Area: 95.72 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 0.5
• LOG S: -2.39
• Polar Surface Area: 97.94 Å^2
• Rotatable Bonds: 5