N-(4-fluoro-2-methylphenyl)-2-[(3-methyl-1H-pyrazol-5-yl)formamido]propanamide

• ChemBase ID: 562969
• Molecular Formular: C15H17FN4O2
• Molecular Mass: 304.3194832
• Monoisotopic Mass: 304.13355402
• SMILES: c1([nH]nc(c1)C)C(=O)NC(C(=O)Nc1c(cc(cc1)F)C)C
• Canonical SMILES: Fc1ccc(c(c1)C)NC(=O)C(NC(=O)c1[nH]nc(c1)C)C
• InChI: InChI=1S/C15H17FN4O2/c1-8-6-11(16)4-5-12(8)18-14(21)10(3)17-15(22)13-7-9(2)19-20-13/h4-7,10H,1-3H3,(H,17,22)(H,18,21)(H,19,20)
• InChIKey: AISZVXUBGFFELK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(4-fluoro-2-methylphenyl)-2-[(3-methyl-1H-pyrazol-5-yl)formamido]propanamide
• IUPAC Traditional name: N-(4-fluoro-2-methylphenyl)-2-[(5-methyl-2H-pyrazol-3-yl)formamido]propanamide
• Synonyms: N-{2-[(4-fluoro-2-methylphenyl)amino]-1-methyl-2-oxoethyl}-3-methyl-1H-pyrazole-5-carboxamide (non-preferred name)

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.864785
• H Acceptors: 3
• H Donor: 3
• LogD (pH = 5.5): 1.5401042
• LogD (pH = 7.4): 1.5388378
• Log P: 1.5402902
• Molar Refractivity: 82.3029 cm^3
• Polarizability: 29.56434 Å^3
• Polar Surface Area: 86.88 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 3
• Log P: 1.09
• LOG S: -2.35
• Polar Surface Area: 86.88 Å^2
• Rotatable Bonds: 4