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

• ChemBase ID: 741909
• Molecular Formular: C17H23N3O2
• Molecular Mass: 301.38342
• Monoisotopic Mass: 301.17902699
• SMILES: n1[nH]cc(c1)CCCC(=O)NC(Cc1ccc(cc1)O)(C)C
• Canonical SMILES: O=C(NC(Cc1ccc(cc1)O)(C)C)CCCc1c[nH]nc1
• InChI: InChI=1S/C17H23N3O2/c1-17(2,10-13-6-8-15(21)9-7-13)20-16(22)5-3-4-14-11-18-19-12-14/h6-9,11-12,21H,3-5,10H2,1-2H3,(H,18,19)(H,20,22)
• InChIKey: IOGZQNQGXYTOHX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.504126
• H Acceptors: 3
• H Donor: 3
• LogD (pH = 5.5): 2.627583
• LogD (pH = 7.4): 2.624384
• Log P: 2.6277695
• Molar Refractivity: 87.3794 cm^3
• Polarizability: 33.271473 Å^3
• Polar Surface Area: 78.01 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 3
• Log P: 1.81
• LOG S: -2.36
• Polar Surface Area: 78.01 Å^2
• Rotatable Bonds: 7