N-methyl-5-(phenoxymethyl)-N-{[5-(propan-2-yl)-1,2-oxazol-3-yl]methyl}-1H-pyrazole-3-carboxamide

• ChemBase ID: 481847
• Molecular Formular: C19H22N4O3
• Molecular Mass: 354.40298
• Monoisotopic Mass: 354.16919058
• SMILES: c1(n[nH]c(c1)COc1ccccc1)C(=O)N(Cc1noc(c1)C(C)C)C
• Canonical SMILES: CN(C(=O)c1n[nH]c(c1)COc1ccccc1)Cc1noc(c1)C(C)C
• InChI: InChI=1S/C19H22N4O3/c1-13(2)18-10-14(22-26-18)11-23(3)19(24)17-9-15(20-21-17)12-25-16-7-5-4-6-8-16/h4-10,13H,11-12H2,1-3H3,(H,20,21)
• InChIKey: GXZJWJKHAWXDGM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-methyl-5-(phenoxymethyl)-N-{[5-(propan-2-yl)-1,2-oxazol-3-yl]methyl}-1H-pyrazole-3-carboxamide
• IUPAC Traditional name: N-[(5-isopropyl-1,2-oxazol-3-yl)methyl]-N-methyl-5-(phenoxymethyl)-1H-pyrazole-3-carboxamide
• Synonyms: N-[(5-isopropylisoxazol-3-yl)methyl]-N-methyl-5-(phenoxymethyl)-1H-pyrazole-3-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.080948
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.705609
• LogD (pH = 7.4): 2.70474
• Log P: 2.7056224
• Molar Refractivity: 98.8762 cm^3
• Polarizability: 36.81637 Å^3
• Polar Surface Area: 84.25 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 0.88
• LOG S: -2.54
• Polar Surface Area: 84.25 Å^2
• Rotatable Bonds: 7