3,5-dimethyl-4-(1-{[3-methyl-1-(prop-2-en-1-yl)-1H-pyrazol-4-yl]methyl}pyrrolidin-2-yl)-1,2-oxazole

• ChemBase ID: 584070
• Molecular Formular: C17H24N4O
• Molecular Mass: 300.39866
• Monoisotopic Mass: 300.19501141
• SMILES: c1(C2N(Cc3c(nn(c3)CC=C)C)CCC2)c(onc1C)C
• Canonical SMILES: C=CCn1cc(c(n1)C)CN1CCCC1c1c(C)noc1C
• InChI: InChI=1S/C17H24N4O/c1-5-8-21-11-15(12(2)18-21)10-20-9-6-7-16(20)17-13(3)19-22-14(17)4/h5,11,16H,1,6-10H2,2-4H3
• InChIKey: AELBTAPUUFHNNP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3,5-dimethyl-4-(1-{[3-methyl-1-(prop-2-en-1-yl)-1H-pyrazol-4-yl]methyl}pyrrolidin-2-yl)-1,2-oxazole
• IUPAC Traditional name: 3,5-dimethyl-4-(1-{[3-methyl-1-(prop-2-en-1-yl)pyrazol-4-yl]methyl}pyrrolidin-2-yl)-1,2-oxazole
• Synonyms: 4-{1-[(1-allyl-3-methyl-1H-pyrazol-4-yl)methyl]pyrrolidin-2-yl}-3,5-dimethylisoxazole

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): -0.45524457
• LogD (pH = 7.4): 1.316045
• Log P: 2.0906372
• Molar Refractivity: 100.2653 cm^3
• Polarizability: 33.27883 Å^3
• Polar Surface Area: 47.09 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 1.89
• LOG S: -2.0
• Polar Surface Area: 47.09 Å^2
• Rotatable Bonds: 5