[(dimethyl-1,2-oxazol-4-yl)methyl][4-(1H-pyrazol-1-yl)butan-2-yl]amine

• ChemBase ID: 729284
• Molecular Formular: C13H20N4O
• Molecular Mass: 248.3241
• Monoisotopic Mass: 248.16371128
• SMILES: c1(c(onc1C)C)CNC(CCn1nccc1)C
• Canonical SMILES: CC(NCc1c(C)noc1C)CCn1cccn1
• InChI: InChI=1S/C13H20N4O/c1-10(5-8-17-7-4-6-15-17)14-9-13-11(2)16-18-12(13)3/h4,6-7,10,14H,5,8-9H2,1-3H3
• InChIKey: PYONZFXRTWYCDV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [(dimethyl-1,2-oxazol-4-yl)methyl][4-(1H-pyrazol-1-yl)butan-2-yl]amine
• IUPAC Traditional name: [(dimethyl-1,2-oxazol-4-yl)methyl][4-(pyrazol-1-yl)butan-2-yl]amine
• Synonyms: N-[(3,5-dimethylisoxazol-4-yl)methyl]-4-(1H-pyrazol-1-yl)butan-2-amine

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -2.0925572
• LogD (pH = 7.4): -0.60243195
• Log P: 0.93318725
• Molar Refractivity: 82.7658 cm^3
• Polarizability: 26.89275 Å^3
• Polar Surface Area: 55.88 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 0.83
• LOG S: -0.72
• Polar Surface Area: 55.88 Å^2
• Rotatable Bonds: 6