5-phenyl-3-[2-(1H-pyrazol-1-ylmethyl)pyrrolidine-1-carbonyl]-1,2-oxazole

• ChemBase ID: 605619
• Molecular Formular: C18H18N4O2
• Molecular Mass: 322.36112
• Monoisotopic Mass: 322.14297584
• SMILES: c1(C(=O)N2C(Cn3nccc3)CCC2)noc(c1)c1ccccc1
• Canonical SMILES: O=C(N1CCCC1Cn1cccn1)c1noc(c1)c1ccccc1
• InChI: InChI=1S/C18H18N4O2/c23-18(16-12-17(24-20-16)14-6-2-1-3-7-14)22-11-4-8-15(22)13-21-10-5-9-19-21/h1-3,5-7,9-10,12,15H,4,8,11,13H2
• InChIKey: UPEZSFSJMJGWRI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-phenyl-3-[2-(1H-pyrazol-1-ylmethyl)pyrrolidine-1-carbonyl]-1,2-oxazole
• IUPAC Traditional name: 5-phenyl-3-[2-(pyrazol-1-ylmethyl)pyrrolidine-1-carbonyl]-1,2-oxazole
• Synonyms: 5-phenyl-3-{[2-(1H-pyrazol-1-ylmethyl)-1-pyrrolidinyl]carbonyl}isoxazole

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.283874
• LogD (pH = 7.4): 2.2840042
• Log P: 2.2840059
• Molar Refractivity: 101.2171 cm^3
• Polarizability: 34.9883 Å^3
• Polar Surface Area: 64.16 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 0.49
• LOG S: -1.97
• Polar Surface Area: 64.16 Å^2
• Rotatable Bonds: 4