N-{[1-(1-methyl-6-oxo-1,6-dihydropyridazin-4-yl)pyrrolidin-3-yl]methyl}-1-propyl-1H-pyrazole-5-carboxamide

• ChemBase ID: 492248
• Molecular Formular: C17H24N6O2
• Molecular Mass: 344.41146
• Monoisotopic Mass: 344.19607404
• SMILES: c1(n(ncc1)CCC)C(=O)NCC1CN(c2cc(=O)n(nc2)C)CC1
• Canonical SMILES: CCCn1nccc1C(=O)NCC1CCN(C1)c1cnn(c(=O)c1)C
• InChI: InChI=1S/C17H24N6O2/c1-3-7-23-15(4-6-19-23)17(25)18-10-13-5-8-22(12-13)14-9-16(24)21(2)20-11-14/h4,6,9,11,13H,3,5,7-8,10,12H2,1-2H3,(H,18,25)
• InChIKey: CWDDRROEGVBFSX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{[1-(1-methyl-6-oxo-1,6-dihydropyridazin-4-yl)pyrrolidin-3-yl]methyl}-1-propyl-1H-pyrazole-5-carboxamide
• IUPAC Traditional name: N-{[1-(1-methyl-6-oxopyridazin-4-yl)pyrrolidin-3-yl]methyl}-2-propylpyrazole-3-carboxamide
• Synonyms: N-{[1-(1-methyl-6-oxo-1,6-dihydro-4-pyridazinyl)-3-pyrrolidinyl]methyl}-1-propyl-1H-pyrazole-5-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.423924
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -0.22870956
• LogD (pH = 7.4): -0.22869463
• Log P: -0.22869441
• Molar Refractivity: 108.2196 cm^3
• Polarizability: 35.260277 Å^3
• Polar Surface Area: 82.83 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: -0.86
• LOG S: -2.29
• Polar Surface Area: 85.05 Å^2
• Rotatable Bonds: 6