N-methyl-N-{[3-(propan-2-yl)-1,2-oxazol-5-yl]methyl}-1H-pyrazole-4-carboxamide

• ChemBase ID: 497670
• Molecular Formular: C12H16N4O2
• Molecular Mass: 248.28104
• Monoisotopic Mass: 248.12732577
• SMILES: n1c(cc(o1)CN(C(=O)c1c[nH]nc1)C)C(C)C
• Canonical SMILES: CN(C(=O)c1c[nH]nc1)Cc1onc(c1)C(C)C
• InChI: InChI=1S/C12H16N4O2/c1-8(2)11-4-10(18-15-11)7-16(3)12(17)9-5-13-14-6-9/h4-6,8H,7H2,1-3H3,(H,13,14)
• InChIKey: DTCFJYQCGGXAKF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-methyl-N-{[3-(propan-2-yl)-1,2-oxazol-5-yl]methyl}-1H-pyrazole-4-carboxamide
• IUPAC Traditional name: N-[(3-isopropyl-1,2-oxazol-5-yl)methyl]-N-methyl-1H-pyrazole-4-carboxamide
• Synonyms: N-[(3-isopropylisoxazol-5-yl)methyl]-N-methyl-1H-pyrazole-4-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.967117
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.9592981
• LogD (pH = 7.4): 0.95816755
• Log P: 0.9593342
• Molar Refractivity: 68.3422 cm^3
• Polarizability: 24.735683 Å^3
• Polar Surface Area: 75.02 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: -0.07
• LOG S: -2.25
• Polar Surface Area: 75.02 Å^2
• Rotatable Bonds: 4