3-(3,5-dimethyl-1H-pyrazol-4-yl)-N-[1-(3-fluoro-4-hydroxyphenyl)ethyl]propanamide

• ChemBase ID: 333161
• Molecular Formular: C16H20FN3O2
• Molecular Mass: 305.3473032
• Monoisotopic Mass: 305.15395512
• SMILES: c1(c([nH]nc1C)C)CCC(=O)NC(c1cc(c(cc1)O)F)C
• Canonical SMILES: O=C(NC(c1ccc(c(c1)F)O)C)CCc1c(C)n[nH]c1C
• InChI: InChI=1S/C16H20FN3O2/c1-9(12-4-6-15(21)14(17)8-12)18-16(22)7-5-13-10(2)19-20-11(13)3/h4,6,8-9,21H,5,7H2,1-3H3,(H,18,22)(H,19,20)
• InChIKey: WKQNMFWPCDNPSR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(3,5-dimethyl-1H-pyrazol-4-yl)-N-[1-(3-fluoro-4-hydroxyphenyl)ethyl]propanamide
• IUPAC Traditional name: 3-(3,5-dimethyl-1H-pyrazol-4-yl)-N-[1-(3-fluoro-4-hydroxyphenyl)ethyl]propanamide
• Synonyms: 3-(3,5-dimethyl-1H-pyrazol-4-yl)-N-[1-(3-fluoro-4-hydroxyphenyl)ethyl]propanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 8.395274
• H Acceptors: 3
• H Donor: 3
• LogD (pH = 5.5): 2.083622
• LogD (pH = 7.4): 2.0460584
• Log P: 2.0875964
• Molar Refractivity: 83.3428 cm^3
• Polarizability: 30.966253 Å^3
• Polar Surface Area: 78.01 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 3
• Log P: 1.72
• LOG S: -2.32
• Polar Surface Area: 78.01 Å^2
• Rotatable Bonds: 5