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

• ChemBase ID: 700854
• Molecular Formular: C16H21N5O3
• Molecular Mass: 331.36964
• Monoisotopic Mass: 331.16443956
• SMILES: c1(ncoc1CC)C(=O)NCC1CN(c2cc(=O)n(nc2)C)CC1
• Canonical SMILES: CCc1ocnc1C(=O)NCC1CCN(C1)c1cnn(c(=O)c1)C
• InChI: InChI=1S/C16H21N5O3/c1-3-13-15(18-10-24-13)16(23)17-7-11-4-5-21(9-11)12-6-14(22)20(2)19-8-12/h6,8,10-11H,3-5,7,9H2,1-2H3,(H,17,23)
• InChIKey: FFEBAIAPYQHRRD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-ethyl-N-{[1-(1-methyl-6-oxo-1,6-dihydropyridazin-4-yl)pyrrolidin-3-yl]methyl}-1,3-oxazole-4-carboxamide
• IUPAC Traditional name: 5-ethyl-N-{[1-(1-methyl-6-oxopyridazin-4-yl)pyrrolidin-3-yl]methyl}-1,3-oxazole-4-carboxamide
• Synonyms: 5-ethyl-N-{[1-(1-methyl-6-oxo-1,6-dihydropyridazin-4-yl)pyrrolidin-3-yl]methyl}-1,3-oxazole-4-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.213888
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -0.40606096
• LogD (pH = 7.4): -0.40606058
• Log P: -0.40606052
• Molar Refractivity: 90.1772 cm^3
• Polarizability: 32.643208 Å^3
• Polar Surface Area: 91.04 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: -0.01
• LOG S: -2.92
• Polar Surface Area: 93.26 Å^2
• Rotatable Bonds: 5