N-[(1-benzyl-1H-pyrazol-4-yl)methyl]-4-(hydroxymethyl)-5-methyl-1,2-oxazole-3-carboxamide

• ChemBase ID: 841067
• Molecular Formular: C17H18N4O3
• Molecular Mass: 326.34982
• Monoisotopic Mass: 326.13789046
• SMILES: c1(c(c(on1)C)CO)C(=O)NCc1cn(nc1)Cc1ccccc1
• Canonical SMILES: OCc1c(C)onc1C(=O)NCc1cnn(c1)Cc1ccccc1
• InChI: InChI=1S/C17H18N4O3/c1-12-15(11-22)16(20-24-12)17(23)18-7-14-8-19-21(10-14)9-13-5-3-2-4-6-13/h2-6,8,10,22H,7,9,11H2,1H3,(H,18,23)
• InChIKey: TUCQAWQXAIPFQH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(1-benzyl-1H-pyrazol-4-yl)methyl]-4-(hydroxymethyl)-5-methyl-1,2-oxazole-3-carboxamide
• IUPAC Traditional name: N-[(1-benzylpyrazol-4-yl)methyl]-4-(hydroxymethyl)-5-methyl-1,2-oxazole-3-carboxamide
• Synonyms: N-[(1-benzyl-1H-pyrazol-4-yl)methyl]-4-(hydroxymethyl)-5-methylisoxazole-3-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.167339
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.1069077
• LogD (pH = 7.4): 1.1069683
• Log P: 1.1069758
• Molar Refractivity: 101.1973 cm^3
• Polarizability: 33.012383 Å^3
• Polar Surface Area: 93.18 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: -0.35
• LOG S: -2.59
• Polar Surface Area: 93.18 Å^2
• Rotatable Bonds: 6