4-(2-{3-[3-(pyrimidin-5-yl)phenyl]-1H-pyrazol-1-yl}acetamido)benzamide

• ChemBase ID: 853956
• Molecular Formular: C22H18N6O2
• Molecular Mass: 398.41732
• Monoisotopic Mass: 398.14912385
• SMILES: n1n(CC(=O)Nc2ccc(C(=O)N)cc2)ccc1c1cc(c2cncnc2)ccc1
• Canonical SMILES: O=C(Cn1ccc(n1)c1cccc(c1)c1cncnc1)Nc1ccc(cc1)C(=O)N
• InChI: InChI=1S/C22H18N6O2/c23-22(30)15-4-6-19(7-5-15)26-21(29)13-28-9-8-20(27-28)17-3-1-2-16(10-17)18-11-24-14-25-12-18/h1-12,14H,13H2,(H2,23,30)(H,26,29)
• InChIKey: PXCKSYWWFBIWRE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(2-{3-[3-(pyrimidin-5-yl)phenyl]-1H-pyrazol-1-yl}acetamido)benzamide
• IUPAC Traditional name: 4-(2-{3-[3-(pyrimidin-5-yl)phenyl]pyrazol-1-yl}acetamido)benzamide
• Synonyms: 4-[({3-[3-(5-pyrimidinyl)phenyl]-1H-pyrazol-1-yl}acetyl)amino]benzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.776476
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 1.9207042
• LogD (pH = 7.4): 1.9208189
• Log P: 1.920822
• Molar Refractivity: 124.9664 cm^3
• Polarizability: 44.559475 Å^3
• Polar Surface Area: 115.79 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 1.56
• LOG S: -3.44
• Polar Surface Area: 115.79 Å^2
• Rotatable Bonds: 6