N-{[3-(3,5-dimethyl-1H-pyrazol-1-yl)phenyl]methyl}-N-methyl-3-(propan-2-yl)-1,2-oxazole-5-carboxamide

• ChemBase ID: 662499
• Molecular Formular: C20H24N4O2
• Molecular Mass: 352.43016
• Monoisotopic Mass: 352.18992603
• SMILES: c1(cc(no1)C(C)C)C(=O)N(Cc1cc(n2nc(cc2C)C)ccc1)C
• Canonical SMILES: Cc1nn(c(c1)C)c1cccc(c1)CN(C(=O)c1onc(c1)C(C)C)C
• InChI: InChI=1S/C20H24N4O2/c1-13(2)18-11-19(26-22-18)20(25)23(5)12-16-7-6-8-17(10-16)24-15(4)9-14(3)21-24/h6-11,13H,12H2,1-5H3
• InChIKey: KXETWMDDGOOJRO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{[3-(3,5-dimethyl-1H-pyrazol-1-yl)phenyl]methyl}-N-methyl-3-(propan-2-yl)-1,2-oxazole-5-carboxamide
• IUPAC Traditional name: N-{[3-(3,5-dimethylpyrazol-1-yl)phenyl]methyl}-3-isopropyl-N-methyl-1,2-oxazole-5-carboxamide
• Synonyms: N-[3-(3,5-dimethyl-1H-pyrazol-1-yl)benzyl]-3-isopropyl-N-methyl-5-isoxazolecarboxamide

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 3.0705853
• LogD (pH = 7.4): 3.0718837
• Log P: 3.0719001
• Molar Refractivity: 102.7577 cm^3
• Polarizability: 38.4705 Å^3
• Polar Surface Area: 64.16 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: 2.03
• LOG S: -3.5
• Polar Surface Area: 64.16 Å^2
• Rotatable Bonds: 5