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

• ChemBase ID: 791495
• Molecular Formular: C18H26N6O3
• Molecular Mass: 374.43744
• Monoisotopic Mass: 374.20663872
• SMILES: n1(c(=O)cc(cn1)N1CCCC1)CC(=O)N(Cc1cn(nc1)C)CCOC
• Canonical SMILES: COCCN(C(=O)Cn1ncc(cc1=O)N1CCCC1)Cc1cnn(c1)C
• InChI: InChI=1S/C18H26N6O3/c1-21-12-15(10-19-21)13-23(7-8-27-2)18(26)14-24-17(25)9-16(11-20-24)22-5-3-4-6-22/h9-12H,3-8,13-14H2,1-2H3
• InChIKey: KEQLTUMETRLTTE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.54705
• H Acceptors: 6
• H Donor: 0
• LogD (pH = 5.5): -0.7682061
• LogD (pH = 7.4): -0.76812667
• Log P: -0.76812565
• Molar Refractivity: 114.3525 cm^3
• Polarizability: 38.017864 Å^3
• Polar Surface Area: 83.27 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: -0.89
• LOG S: -2.48
• Polar Surface Area: 85.49 Å^2
• Rotatable Bonds: 8