N,4-dimethyl-N-{[4-(1H-pyrazol-1-yl)phenyl]methyl}-1,3-oxazole-5-carboxamide

• ChemBase ID: 389554
• Molecular Formular: C16H16N4O2
• Molecular Mass: 296.32384
• Monoisotopic Mass: 296.12732577
• SMILES: c1(C(=O)N(Cc2ccc(n3nccc3)cc2)C)c(nco1)C
• Canonical SMILES: CN(C(=O)c1ocnc1C)Cc1ccc(cc1)n1cccn1
• InChI: InChI=1S/C16H16N4O2/c1-12-15(22-11-17-12)16(21)19(2)10-13-4-6-14(7-5-13)20-9-3-8-18-20/h3-9,11H,10H2,1-2H3
• InChIKey: VXZCWMLEWGMMCV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.0747353
• LogD (pH = 7.4): 1.0747918
• Log P: 1.0747925
• Molar Refractivity: 83.0825 cm^3
• Polarizability: 31.268545 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: 0.47
• LOG S: -1.76
• Polar Surface Area: 64.16 Å^2
• Rotatable Bonds: 4