N-[(1,5-dimethyl-1H-pyrazol-4-yl)methyl]-3-(2-methylphenyl)-3-phenylpropanamide

• ChemBase ID: 587553
• Molecular Formular: C22H25N3O
• Molecular Mass: 347.4534
• Monoisotopic Mass: 347.19976244
• SMILES: c1(c(n(nc1)C)C)CNC(=O)CC(c1c(C)cccc1)c1ccccc1
• Canonical SMILES: O=C(CC(c1ccccc1C)c1ccccc1)NCc1cnn(c1C)C
• InChI: InChI=1S/C22H25N3O/c1-16-9-7-8-12-20(16)21(18-10-5-4-6-11-18)13-22(26)23-14-19-15-24-25(3)17(19)2/h4-12,15,21H,13-14H2,1-3H3,(H,23,26)
• InChIKey: SOAKJQFWPRHKKX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(1,5-dimethyl-1H-pyrazol-4-yl)methyl]-3-(2-methylphenyl)-3-phenylpropanamide
• IUPAC Traditional name: N-[(1,5-dimethylpyrazol-4-yl)methyl]-3-(2-methylphenyl)-3-phenylpropanamide
• Synonyms: N-[(1,5-dimethyl-1H-pyrazol-4-yl)methyl]-3-(2-methylphenyl)-3-phenylpropanamide

CALCULATED PROPERTIES

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 3.27
• LOG S: -5.99
• Polar Surface Area: 46.92 Å^2
• Rotatable Bonds: 6

JChem

• H Donor: 1
• LogD (pH = 5.5): 3.7581956
• LogD (pH = 7.4): 3.7584321
• Log P: 3.7584352
• Molar Refractivity: 117.036 cm^3
• Polarizability: 40.199364 Å^3
• Polar Surface Area: 46.92 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true
• Acid pKa: 15.6622715
• H Acceptors: 2