N-{[5-(methoxymethyl)-1H-pyrazol-3-yl]methyl}-3-(2-methylpropyl)-1,2-oxazole-5-carboxamide

• ChemBase ID: 568845
• Molecular Formular: C14H20N4O3
• Molecular Mass: 292.3336
• Monoisotopic Mass: 292.15354052
• SMILES: c1(cc(no1)CC(C)C)C(=O)NCc1n[nH]c(c1)COC
• Canonical SMILES: COCc1[nH]nc(c1)CNC(=O)c1onc(c1)CC(C)C
• InChI: InChI=1S/C14H20N4O3/c1-9(2)4-10-6-13(21-18-10)14(19)15-7-11-5-12(8-20-3)17-16-11/h5-6,9H,4,7-8H2,1-3H3,(H,15,19)(H,16,17)
• InChIKey: DXAJJFQSPWIFSP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{[5-(methoxymethyl)-1H-pyrazol-3-yl]methyl}-3-(2-methylpropyl)-1,2-oxazole-5-carboxamide
• IUPAC Traditional name: N-{[5-(methoxymethyl)-1H-pyrazol-3-yl]methyl}-3-(2-methylpropyl)-1,2-oxazole-5-carboxamide
• Synonyms: 3-isobutyl-N-{[5-(methoxymethyl)-1H-pyrazol-3-yl]methyl}-5-isoxazolecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.176747
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.8014695
• LogD (pH = 7.4): 0.80144286
• Log P: 0.8015093
• Molar Refractivity: 78.943 cm^3
• Polarizability: 29.127813 Å^3
• Polar Surface Area: 93.04 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 0.32
• LOG S: -2.91
• Polar Surface Area: 93.04 Å^2
• Rotatable Bonds: 7