3-(3-hydroxy-3-methylbutyl)-N-[1-(1H-pyrazol-1-yl)propan-2-yl]benzamide

• ChemBase ID: 830960
• Molecular Formular: C18H25N3O2
• Molecular Mass: 315.41
• Monoisotopic Mass: 315.19467706
• SMILES: C(=O)(NC(Cn1nccc1)C)c1cc(CCC(O)(C)C)ccc1
• Canonical SMILES: CC(NC(=O)c1cccc(c1)CCC(O)(C)C)Cn1cccn1
• InChI: InChI=1S/C18H25N3O2/c1-14(13-21-11-5-10-19-21)20-17(22)16-7-4-6-15(12-16)8-9-18(2,3)23/h4-7,10-12,14,23H,8-9,13H2,1-3H3,(H,20,22)
• InChIKey: XPYQEVYROLBFFA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(3-hydroxy-3-methylbutyl)-N-[1-(1H-pyrazol-1-yl)propan-2-yl]benzamide
• IUPAC Traditional name: 3-(3-hydroxy-3-methylbutyl)-N-[1-(pyrazol-1-yl)propan-2-yl]benzamide
• Synonyms: 3-(3-hydroxy-3-methylbutyl)-N-[1-methyl-2-(1H-pyrazol-1-yl)ethyl]benzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.935258
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 2.356618
• LogD (pH = 7.4): 2.3567483
• Log P: 2.35675
• Molar Refractivity: 102.6732 cm^3
• Polarizability: 34.83481 Å^3
• Polar Surface Area: 67.15 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 1.82
• LOG S: -3.06
• Polar Surface Area: 67.15 Å^2
• Rotatable Bonds: 7