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

• ChemBase ID: 614126
• Molecular Formular: C20H24N4O
• Molecular Mass: 336.43076
• Monoisotopic Mass: 336.19501141
• SMILES: c1(C2N(Cc3cc(Cn4nccc4)ccc3)CCC2)c(onc1C)C
• Canonical SMILES: Cc1onc(c1C1CCCN1Cc1cccc(c1)Cn1cccn1)C
• InChI: InChI=1S/C20H24N4O/c1-15-20(16(2)25-22-15)19-8-4-10-23(19)13-17-6-3-7-18(12-17)14-24-11-5-9-21-24/h3,5-7,9,11-12,19H,4,8,10,13-14H2,1-2H3
• InChIKey: DSFDYFOQCRSAOI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3,5-dimethyl-4-(1-{[3-(1H-pyrazol-1-ylmethyl)phenyl]methyl}pyrrolidin-2-yl)-1,2-oxazole
• IUPAC Traditional name: 3,5-dimethyl-4-(1-{[3-(pyrazol-1-ylmethyl)phenyl]methyl}pyrrolidin-2-yl)-1,2-oxazole
• Synonyms: 3,5-dimethyl-4-{1-[3-(1H-pyrazol-1-ylmethyl)benzyl]pyrrolidin-2-yl}isoxazole

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 0.02398833
• LogD (pH = 7.4): 1.7626773
• Log P: 2.9524903
• Molar Refractivity: 111.1237 cm^3
• Polarizability: 37.589363 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: 1.97
• LOG S: -2.33
• Polar Surface Area: 47.09 Å^2
• Rotatable Bonds: 5