3-[2-(3-oxo-2,3-dihydro-1H-indazol-2-yl)acetamido]-N-phenylpropanamide

• ChemBase ID: 336622
• Molecular Formular: C18H18N4O3
• Molecular Mass: 338.36052
• Monoisotopic Mass: 338.13789046
• SMILES: n1(c(=O)c2c([nH]1)cccc2)CC(=O)NCCC(=O)Nc1ccccc1
• Canonical SMILES: O=C(Nc1ccccc1)CCNC(=O)Cn1[nH]c2c(c1=O)cccc2
• InChI: InChI=1S/C18H18N4O3/c23-16(20-13-6-2-1-3-7-13)10-11-19-17(24)12-22-18(25)14-8-4-5-9-15(14)21-22/h1-9,21H,10-12H2,(H,19,24)(H,20,23)
• InChIKey: CEWWEBIZZSMQSH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[2-(3-oxo-2,3-dihydro-1H-indazol-2-yl)acetamido]-N-phenylpropanamide
• IUPAC Traditional name: 3-[2-(3-oxo-1H-indazol-2-yl)acetamido]-N-phenylpropanamide
• Synonyms: N~3~-[(3-oxo-1,3-dihydro-2H-indazol-2-yl)acetyl]-N~1~-phenyl-beta-alaninamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.049529
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): 1.8703998
• LogD (pH = 7.4): 1.8695796
• Log P: 1.8705342
• Molar Refractivity: 95.5205 cm^3
• Polarizability: 34.800117 Å^3
• Polar Surface Area: 90.54 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 3
• Log P: 0.9
• LOG S: -2.44
• Polar Surface Area: 95.99 Å^2
• Rotatable Bonds: 6