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

• ChemBase ID: 332602
• Molecular Formular: C23H27N5O3
• Molecular Mass: 421.49218
• Monoisotopic Mass: 421.21138975
• SMILES: c1(nc(c(o1)C)CNC(=O)c1cc(n[nH]1)C(C)C)c1c(NC(=O)C2CCC2)cccc1
• Canonical SMILES: O=C(C1CCC1)Nc1ccccc1c1nc(c(o1)C)CNC(=O)c1[nH]nc(c1)C(C)C
• InChI: InChI=1S/C23H27N5O3/c1-13(2)18-11-19(28-27-18)22(30)24-12-20-14(3)31-23(26-20)16-9-4-5-10-17(16)25-21(29)15-7-6-8-15/h4-5,9-11,13,15H,6-8,12H2,1-3H3,(H,24,30)(H,25,29)(H,27,28)
• InChIKey: FNNLCGAZNHRXRP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.745113
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): 3.0807517
• LogD (pH = 7.4): 3.078972
• Log P: 3.0808828
• Molar Refractivity: 129.3052 cm^3
• Polarizability: 44.56727 Å^3
• Polar Surface Area: 112.91 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 3
• Log P: 2.4
• LOG S: -6.39
• Polar Surface Area: 112.91 Å^2
• Rotatable Bonds: 6