5-ethyl-N-{[1-(1-methyl-6-oxo-1,6-dihydropyridazin-4-yl)pyrrolidin-3-yl]methyl}-1,2-oxazole-4-carboxamide

• ChemBase ID: 835773
• Molecular Formular: C16H21N5O3
• Molecular Mass: 331.36964
• Monoisotopic Mass: 331.16443956
• SMILES: c1c(N2CC(CNC(=O)c3c(onc3)CC)CC2)cnn(c1=O)C
• Canonical SMILES: CCc1oncc1C(=O)NCC1CCN(C1)c1cnn(c(=O)c1)C
• InChI: InChI=1S/C16H21N5O3/c1-3-14-13(9-19-24-14)16(23)17-7-11-4-5-21(10-11)12-6-15(22)20(2)18-8-12/h6,8-9,11H,3-5,7,10H2,1-2H3,(H,17,23)
• InChIKey: NSZGINXXCOFRPB-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}-1,2-oxazole-4-carboxamide
• IUPAC Traditional name: 5-ethyl-N-{[1-(1-methyl-6-oxopyridazin-4-yl)pyrrolidin-3-yl]methyl}-1,2-oxazole-4-carboxamide
• Synonyms: 5-ethyl-N-{[1-(1-methyl-6-oxo-1,6-dihydro-4-pyridazinyl)-3-pyrrolidinyl]methyl}-4-isoxazolecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.20784
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -0.36925766
• LogD (pH = 7.4): -0.36925742
• Log P: -0.36925682
• Molar Refractivity: 91.2818 cm^3
• Polarizability: 32.642704 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: -0.6
• LOG S: -2.41
• Polar Surface Area: 93.26 Å^2
• Rotatable Bonds: 5