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

• ChemBase ID: 718041
• Molecular Formular: C17H23N3O
• Molecular Mass: 285.38402
• Monoisotopic Mass: 285.18411237
• SMILES: c1(c([nH]nc1C)C)CCC(=O)NCc1c(ccc(c1)C)C
• Canonical SMILES: O=C(CCc1c(C)n[nH]c1C)NCc1cc(C)ccc1C
• InChI: InChI=1S/C17H23N3O/c1-11-5-6-12(2)15(9-11)10-18-17(21)8-7-16-13(3)19-20-14(16)4/h5-6,9H,7-8,10H2,1-4H3,(H,18,21)(H,19,20)
• InChIKey: RMWZYAQETCEUKU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(3,5-dimethyl-1H-pyrazol-4-yl)-N-[(2,5-dimethylphenyl)methyl]propanamide
• IUPAC Traditional name: 3-(3,5-dimethyl-1H-pyrazol-4-yl)-N-[(2,5-dimethylphenyl)methyl]propanamide
• Synonyms: N-(2,5-dimethylbenzyl)-3-(3,5-dimethyl-1H-pyrazol-4-yl)propanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.083076
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 2.855301
• LogD (pH = 7.4): 2.8586843
• Log P: 2.8587277
• Molar Refractivity: 86.8091 cm^3
• Polarizability: 32.35354 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: 2.8
• LOG S: -3.67
• Polar Surface Area: 57.78 Å^2
• Rotatable Bonds: 5