2-methyl-N-[3-(2-phenylacetamido)phenyl]-3-(1H-pyrazol-1-yl)propanamide

• ChemBase ID: 772912
• Molecular Formular: C21H22N4O2
• Molecular Mass: 362.42498
• Monoisotopic Mass: 362.17427596
• SMILES: C(=O)(C(Cn1nccc1)C)Nc1cc(NC(=O)Cc2ccccc2)ccc1
• Canonical SMILES: O=C(Cc1ccccc1)Nc1cccc(c1)NC(=O)C(Cn1cccn1)C
• InChI: InChI=1S/C21H22N4O2/c1-16(15-25-12-6-11-22-25)21(27)24-19-10-5-9-18(14-19)23-20(26)13-17-7-3-2-4-8-17/h2-12,14,16H,13,15H2,1H3,(H,23,26)(H,24,27)
• InChIKey: INSUDCDHZJOIGM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-methyl-N-[3-(2-phenylacetamido)phenyl]-3-(1H-pyrazol-1-yl)propanamide
• IUPAC Traditional name: 2-methyl-N-[3-(2-phenylacetamido)phenyl]-3-(pyrazol-1-yl)propanamide
• Synonyms: 2-methyl-N-{3-[(phenylacetyl)amino]phenyl}-3-(1H-pyrazol-1-yl)propanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.39605
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 3.1653063
• LogD (pH = 7.4): 3.1654382
• Log P: 3.1654403
• Molar Refractivity: 118.1821 cm^3
• Polarizability: 39.763924 Å^3
• Polar Surface Area: 76.02 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 2.33
• LOG S: -3.83
• Polar Surface Area: 76.02 Å^2
• Rotatable Bonds: 7