1-ethyl-N-{2-[4-(1-methyl-6-oxo-1,6-dihydropyridazin-4-yl)morpholin-2-yl]ethyl}-1H-pyrazole-3-carboxamide

• ChemBase ID: 387110
• Molecular Formular: C17H24N6O3
• Molecular Mass: 360.41086
• Monoisotopic Mass: 360.19098866
• SMILES: c1(nn(cc1)CC)C(=O)NCCC1CN(c2cc(=O)n(nc2)C)CCO1
• Canonical SMILES: CCn1ccc(n1)C(=O)NCCC1OCCN(C1)c1cnn(c(=O)c1)C
• InChI: InChI=1S/C17H24N6O3/c1-3-23-7-5-15(20-23)17(25)18-6-4-14-12-22(8-9-26-14)13-10-16(24)21(2)19-11-13/h5,7,10-11,14H,3-4,6,8-9,12H2,1-2H3,(H,18,25)
• InChIKey: IFFVQULFZPXFDR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-ethyl-N-{2-[4-(1-methyl-6-oxo-1,6-dihydropyridazin-4-yl)morpholin-2-yl]ethyl}-1H-pyrazole-3-carboxamide
• IUPAC Traditional name: 1-ethyl-N-{2-[4-(1-methyl-6-oxopyridazin-4-yl)morpholin-2-yl]ethyl}pyrazole-3-carboxamide
• Synonyms: 1-ethyl-N-{2-[4-(1-methyl-6-oxo-1,6-dihydro-4-pyridazinyl)-2-morpholinyl]ethyl}-1H-pyrazole-3-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.179414
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): -0.44989377
• LogD (pH = 7.4): -0.44989175
• Log P: -0.44989166
• Molar Refractivity: 109.506 cm^3
• Polarizability: 35.992836 Å^3
• Polar Surface Area: 92.06 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: -0.87
• LOG S: -2.4
• Polar Surface Area: 94.28 Å^2
• Rotatable Bonds: 6