5-(1,5-dimethyl-1H-pyrazol-4-yl)-N-[3-(1H-imidazol-1-yl)propyl]-1,2-oxazole-3-carboxamide

• ChemBase ID: 495115
• Molecular Formular: C15H18N6O2
• Molecular Mass: 314.34242
• Monoisotopic Mass: 314.14912385
• SMILES: c1(c2cc(no2)C(=O)NCCCn2cncc2)c(n(nc1)C)C
• Canonical SMILES: O=C(c1noc(c1)c1cnn(c1C)C)NCCCn1cncc1
• InChI: InChI=1S/C15H18N6O2/c1-11-12(9-18-20(11)2)14-8-13(19-23-14)15(22)17-4-3-6-21-7-5-16-10-21/h5,7-10H,3-4,6H2,1-2H3,(H,17,22)
• InChIKey: XLCGQIBZVGNYPT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(1,5-dimethyl-1H-pyrazol-4-yl)-N-[3-(1H-imidazol-1-yl)propyl]-1,2-oxazole-3-carboxamide
• IUPAC Traditional name: 5-(1,5-dimethylpyrazol-4-yl)-N-[3-(imidazol-1-yl)propyl]-1,2-oxazole-3-carboxamide
• Synonyms: 5-(1,5-dimethyl-1H-pyrazol-4-yl)-N-[3-(1H-imidazol-1-yl)propyl]isoxazole-3-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.702305
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.5734314
• LogD (pH = 7.4): -0.10917594
• Log P: -0.040507577
• Molar Refractivity: 96.9758 cm^3
• Polarizability: 32.4094 Å^3
• Polar Surface Area: 90.77 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: -0.66
• LOG S: -2.24
• Polar Surface Area: 90.77 Å^2
• Rotatable Bonds: 6