N-{2-[5-methyl-4-({methyl[(1-phenyl-1H-pyrazol-4-yl)methyl]amino}methyl)-1,3-oxazol-2-yl]phenyl}thiophene-3-carboxamide

• ChemBase ID: 564674
• Molecular Formular: C27H25N5O2S
• Molecular Mass: 483.5847
• Monoisotopic Mass: 483.17289607
• SMILES: c1(nc(c(o1)C)CN(Cc1cn(nc1)c1ccccc1)C)c1c(NC(=O)c2cscc2)cccc1
• Canonical SMILES: CN(Cc1nc(oc1C)c1ccccc1NC(=O)c1cscc1)Cc1cnn(c1)c1ccccc1
• InChI: InChI=1S/C27H25N5O2S/c1-19-25(17-31(2)15-20-14-28-32(16-20)22-8-4-3-5-9-22)30-27(34-19)23-10-6-7-11-24(23)29-26(33)21-12-13-35-18-21/h3-14,16,18H,15,17H2,1-2H3,(H,29,33)
• InChIKey: XWBACGIPMNUEIQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{2-[5-methyl-4-({methyl[(1-phenyl-1H-pyrazol-4-yl)methyl]amino}methyl)-1,3-oxazol-2-yl]phenyl}thiophene-3-carboxamide
• IUPAC Traditional name: N-{2-[5-methyl-4-({methyl[(1-phenylpyrazol-4-yl)methyl]amino}methyl)-1,3-oxazol-2-yl]phenyl}thiophene-3-carboxamide
• Synonyms: N-{2-[5-methyl-4-({methyl[(1-phenyl-1H-pyrazol-4-yl)methyl]amino}methyl)-1,3-oxazol-2-yl]phenyl}-3-thiophenecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.92311
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 3.7268791
• LogD (pH = 7.4): 4.783034
• Log P: 4.844956
• Molar Refractivity: 150.6528 cm^3
• Polarizability: 53.343086 Å^3
• Polar Surface Area: 76.19 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 3.41
• LOG S: -6.27
• Polar Surface Area: 76.19 Å^2
• Rotatable Bonds: 8