N-[1-(4-fluorophenyl)-2-methylpropan-2-yl]-4-(1H-pyrazol-4-yl)butanamide

• ChemBase ID: 686360
• Molecular Formular: C17H22FN3O
• Molecular Mass: 303.3744832
• Monoisotopic Mass: 303.17469056
• SMILES: n1[nH]cc(c1)CCCC(=O)NC(Cc1ccc(F)cc1)(C)C
• Canonical SMILES: O=C(NC(Cc1ccc(cc1)F)(C)C)CCCc1c[nH]nc1
• InChI: InChI=1S/C17H22FN3O/c1-17(2,10-13-6-8-15(18)9-7-13)21-16(22)5-3-4-14-11-19-20-12-14/h6-9,11-12H,3-5,10H2,1-2H3,(H,19,20)(H,21,22)
• InChIKey: WUWXLPFCJKMGMK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[1-(4-fluorophenyl)-2-methylpropan-2-yl]-4-(1H-pyrazol-4-yl)butanamide
• IUPAC Traditional name: N-[1-(4-fluorophenyl)-2-methylpropan-2-yl]-4-(1H-pyrazol-4-yl)butanamide
• Synonyms: N-[2-(4-fluorophenyl)-1,1-dimethylethyl]-4-(1H-pyrazol-4-yl)butanamide

CALCULATED PROPERTIES

供应商提供(Chembridge)

• H Donor: 2
• Log P: 2.59
• LOG S: -3.62
• Polar Surface Area: 57.78 Å^2
• Rotatable Bonds: 7
• H Acceptors: 2

JChem

• LogD (pH = 5.5): 3.073893
• LogD (pH = 7.4): 3.074035
• Log P: 3.0740368
• Molar Refractivity: 85.6149 cm^3
• Polarizability: 32.326717 Å^3
• Polar Surface Area: 57.78 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true
• Acid pKa: 14.199019
• H Acceptors: 2
• H Donor: 2