N-{[3-(2-methylpropyl)-1,2-oxazol-5-yl]methyl}-2-(1H-pyrazol-1-yl)butanamide

• ChemBase ID: 714983
• Molecular Formular: C15H22N4O2
• Molecular Mass: 290.36078
• Monoisotopic Mass: 290.17427596
• SMILES: n1(C(C(=O)NCc2cc(no2)CC(C)C)CC)nccc1
• Canonical SMILES: CCC(n1cccn1)C(=O)NCc1onc(c1)CC(C)C
• InChI: InChI=1S/C15H22N4O2/c1-4-14(19-7-5-6-17-19)15(20)16-10-13-9-12(18-21-13)8-11(2)3/h5-7,9,11,14H,4,8,10H2,1-3H3,(H,16,20)
• InChIKey: IBKYZIHYPKPDDE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{[3-(2-methylpropyl)-1,2-oxazol-5-yl]methyl}-2-(1H-pyrazol-1-yl)butanamide
• IUPAC Traditional name: N-{[3-(2-methylpropyl)-1,2-oxazol-5-yl]methyl}-2-(pyrazol-1-yl)butanamide
• Synonyms: N-[(3-isobutyl-5-isoxazolyl)methyl]-2-(1H-pyrazol-1-yl)butanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.713283
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.9595152
• LogD (pH = 7.4): 1.9596195
• Log P: 1.9596227
• Molar Refractivity: 91.0829 cm^3
• Polarizability: 30.435297 Å^3
• Polar Surface Area: 72.95 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 1.54
• LOG S: -2.63
• Polar Surface Area: 72.95 Å^2
• Rotatable Bonds: 7