N-methyl-N'-(5-methyl-1,2-oxazol-3-yl)-N-{[1-(2-methylphenyl)-1H-pyrazol-4-yl]methyl}ethanediamide

• ChemBase ID: 696326
• Molecular Formular: C18H19N5O3
• Molecular Mass: 353.37516
• Monoisotopic Mass: 353.14878949
• SMILES: n1(ncc(c1)CN(C(=O)C(=O)Nc1noc(c1)C)C)c1c(C)cccc1
• Canonical SMILES: Cc1onc(c1)NC(=O)C(=O)N(Cc1cnn(c1)c1ccccc1C)C
• InChI: InChI=1S/C18H19N5O3/c1-12-6-4-5-7-15(12)23-11-14(9-19-23)10-22(3)18(25)17(24)20-16-8-13(2)26-21-16/h4-9,11H,10H2,1-3H3,(H,20,21,24)
• InChIKey: RYTUUPGBJJIRBV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-methyl-N'-(5-methyl-1,2-oxazol-3-yl)-N-{[1-(2-methylphenyl)-1H-pyrazol-4-yl]methyl}ethanediamide
• IUPAC Traditional name: N-methyl-N'-(5-methyl-1,2-oxazol-3-yl)-N-{[1-(2-methylphenyl)pyrazol-4-yl]methyl}ethanediamide
• Synonyms: N-methyl-N'-(5-methylisoxazol-3-yl)-N-{[1-(2-methylphenyl)-1H-pyrazol-4-yl]methyl}ethanediamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.2588005
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.2931986
• LogD (pH = 7.4): 2.292666
• Log P: 2.2932372
• Molar Refractivity: 99.2522 cm^3
• Polarizability: 36.308273 Å^3
• Polar Surface Area: 93.26 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: 0.88
• LOG S: -2.53
• Polar Surface Area: 93.26 Å^2
• Rotatable Bonds: 5