[(3-ethyl-4,5-dihydro-1,2-oxazol-5-yl)methyl]({[3-methyl-1-(prop-2-en-1-yl)-1H-pyrazol-4-yl]methyl})amine

• ChemBase ID: 314337
• Molecular Formular: C14H22N4O
• Molecular Mass: 262.35068
• Monoisotopic Mass: 262.17936134
• SMILES: c1(c(nn(c1)CC=C)C)CNCC1ON=C(C1)CC
• Canonical SMILES: Cc1nn(cc1CNCC1CC(=NO1)CC)CC=C
• InChI: InChI=1S/C14H22N4O/c1-4-6-18-10-12(11(3)16-18)8-15-9-14-7-13(5-2)17-19-14/h4,10,14-15H,1,5-9H2,2-3H3
• InChIKey: VFLWOSAXQKHXJA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [(3-ethyl-4,5-dihydro-1,2-oxazol-5-yl)methyl]({[3-methyl-1-(prop-2-en-1-yl)-1H-pyrazol-4-yl]methyl})amine
• IUPAC Traditional name: [(3-ethyl-4,5-dihydro-1,2-oxazol-5-yl)methyl]({[3-methyl-1-(prop-2-en-1-yl)pyrazol-4-yl]methyl})amine
• Synonyms: 1-(1-allyl-3-methyl-1H-pyrazol-4-yl)-N-[(3-ethyl-4,5-dihydroisoxazol-5-yl)methyl]methanamine

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.7726274
• LogD (pH = 7.4): 0.95456177
• Log P: 1.8429147
• Molar Refractivity: 86.9308 cm^3
• Polarizability: 29.282825 Å^3
• Polar Surface Area: 51.44 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: 1.39
• LOG S: -2.3
• Polar Surface Area: 51.44 Å^2
• Rotatable Bonds: 7