N-[(4-methyl-1,2,5-oxadiazol-3-yl)methyl]-3-{4-[2-(3-methylphenyl)acetamido]-1H-pyrazol-1-yl}benzamide

• ChemBase ID: 315029
• Molecular Formular: C23H22N6O3
• Molecular Mass: 430.45918
• Monoisotopic Mass: 430.17533859
• SMILES: n1(ncc(c1)NC(=O)Cc1cc(ccc1)C)c1cc(C(=O)NCc2nonc2C)ccc1
• Canonical SMILES: O=C(Nc1cnn(c1)c1cccc(c1)C(=O)NCc1nonc1C)Cc1cccc(c1)C
• InChI: InChI=1S/C23H22N6O3/c1-15-5-3-6-17(9-15)10-22(30)26-19-12-25-29(14-19)20-8-4-7-18(11-20)23(31)24-13-21-16(2)27-32-28-21/h3-9,11-12,14H,10,13H2,1-2H3,(H,24,31)(H,26,30)
• InChIKey: AOHUCSXJQRKNCB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(4-methyl-1,2,5-oxadiazol-3-yl)methyl]-3-{4-[2-(3-methylphenyl)acetamido]-1H-pyrazol-1-yl}benzamide
• IUPAC Traditional name: N-[(4-methyl-1,2,5-oxadiazol-3-yl)methyl]-3-{4-[2-(3-methylphenyl)acetamido]pyrazol-1-yl}benzamide
• Synonyms: N-[(4-methyl-1,2,5-oxadiazol-3-yl)methyl]-3-(4-{[(3-methylphenyl)acetyl]amino}-1H-pyrazol-1-yl)benzamide

CALCULATED PROPERTIES

供应商提供(Chembridge)

• Rotatable Bonds: 7
• H Acceptors: 7
• H Donor: 2
• Log P: 2.84
• LOG S: -6.55
• Polar Surface Area: 114.94 Å^2

JChem

• Lipinski's Rule of Five: true
• Acid pKa: 11.664725
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 2.2450037
• LogD (pH = 7.4): 2.24499
• Log P: 2.2450128
• Molar Refractivity: 122.0734 cm^3
• Polarizability: 44.80306 Å^3
• Polar Surface Area: 114.94 Å^2
• Rotatable Bonds: 7