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

• ChemBase ID: 627078
• Molecular Formular: C20H22N4O2
• Molecular Mass: 350.41428
• Monoisotopic Mass: 350.17427596
• SMILES: c1(C2N(C(=O)c3cc(Cn4nccc4)ccc3)CCC2)c(onc1C)C
• Canonical SMILES: O=C(N1CCCC1c1c(C)noc1C)c1cccc(c1)Cn1cccn1
• InChI: InChI=1S/C20H22N4O2/c1-14-19(15(2)26-22-14)18-8-4-11-24(18)20(25)17-7-3-6-16(12-17)13-23-10-5-9-21-23/h3,5-7,9-10,12,18H,4,8,11,13H2,1-2H3
• InChIKey: XPHSDCUSPCYQDN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.3089223
• LogD (pH = 7.4): 2.309084
• Log P: 2.3090858
• Molar Refractivity: 111.4528 cm^3
• Polarizability: 37.066998 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: 1.72
• LOG S: -3.22
• Polar Surface Area: 64.16 Å^2
• Rotatable Bonds: 4