5-(propan-2-yl)-3-{1-[3-(1H-pyrazol-1-yl)benzoyl]pyrrolidin-2-yl}-1,2-oxazole

• ChemBase ID: 483994
• Molecular Formular: C20H22N4O2
• Molecular Mass: 350.41428
• Monoisotopic Mass: 350.17427596
• SMILES: N1(C(=O)c2cc(n3nccc3)ccc2)C(c2noc(c2)C(C)C)CCC1
• Canonical SMILES: O=C(N1CCCC1c1noc(c1)C(C)C)c1cccc(c1)n1cccn1
• InChI: InChI=1S/C20H22N4O2/c1-14(2)19-13-17(22-26-19)18-8-4-10-23(18)20(25)15-6-3-7-16(12-15)24-11-5-9-21-24/h3,5-7,9,11-14,18H,4,8,10H2,1-2H3
• InChIKey: NQEGCVDVCCBSNB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(propan-2-yl)-3-{1-[3-(1H-pyrazol-1-yl)benzoyl]pyrrolidin-2-yl}-1,2-oxazole
• IUPAC Traditional name: 5-isopropyl-3-{1-[3-(pyrazol-1-yl)benzoyl]pyrrolidin-2-yl}-1,2-oxazole
• Synonyms: 5-isopropyl-3-{1-[3-(1H-pyrazol-1-yl)benzoyl]-2-pyrrolidinyl}isoxazole

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 3.2322993
• LogD (pH = 7.4): 3.2323568
• Log P: 3.2323575
• Molar Refractivity: 100.2555 cm^3
• Polarizability: 37.894497 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: 1.54
• LOG S: -3.07
• Polar Surface Area: 64.16 Å^2
• Rotatable Bonds: 4