3-(3,5-dimethylphenyl)-N-[(3-methyl-1H-pyrazol-5-yl)methyl]propanamide

• ChemBase ID: 857875
• Molecular Formular: C16H21N3O
• Molecular Mass: 271.35744
• Monoisotopic Mass: 271.16846231
• SMILES: n1[nH]c(cc1C)CNC(=O)CCc1cc(cc(c1)C)C
• Canonical SMILES: O=C(NCc1[nH]nc(c1)C)CCc1cc(C)cc(c1)C
• InChI: InChI=1S/C16H21N3O/c1-11-6-12(2)8-14(7-11)4-5-16(20)17-10-15-9-13(3)18-19-15/h6-9H,4-5,10H2,1-3H3,(H,17,20)(H,18,19)
• InChIKey: JDRFPEZJZQAQEK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(3,5-dimethylphenyl)-N-[(3-methyl-1H-pyrazol-5-yl)methyl]propanamide
• IUPAC Traditional name: 3-(3,5-dimethylphenyl)-N-[(5-methyl-2H-pyrazol-3-yl)methyl]propanamide
• Synonyms: 3-(3,5-dimethylphenyl)-N-[(3-methyl-1H-pyrazol-5-yl)methyl]propanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.565381
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 2.5779862
• LogD (pH = 7.4): 2.5791526
• Log P: 2.5791674
• Molar Refractivity: 81.5369 cm^3
• Polarizability: 30.591152 Å^3
• Polar Surface Area: 57.78 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 2
• Log P: 2.41
• LOG S: -3.24
• Polar Surface Area: 57.78 Å^2
• Rotatable Bonds: 5