N-ethyl-2-[1-(3-methylbutyl)-1H-pyrazol-4-yl]benzamide

• ChemBase ID: 470448
• Molecular Formular: C17H23N3O
• Molecular Mass: 285.38402
• Monoisotopic Mass: 285.18411237
• SMILES: c1(c2c(C(=O)NCC)cccc2)cn(nc1)CCC(C)C
• Canonical SMILES: CCNC(=O)c1ccccc1c1cnn(c1)CCC(C)C
• InChI: InChI=1S/C17H23N3O/c1-4-18-17(21)16-8-6-5-7-15(16)14-11-19-20(12-14)10-9-13(2)3/h5-8,11-13H,4,9-10H2,1-3H3,(H,18,21)
• InChIKey: MFRZLSNNJISMAT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-ethyl-2-[1-(3-methylbutyl)-1H-pyrazol-4-yl]benzamide
• IUPAC Traditional name: N-ethyl-2-[1-(3-methylbutyl)pyrazol-4-yl]benzamide
• Synonyms: N-ethyl-2-[1-(3-methylbutyl)-1H-pyrazol-4-yl]benzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.317425
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 3.0903203
• LogD (pH = 7.4): 3.090373
• Log P: 3.0903738
• Molar Refractivity: 97.2435 cm^3
• Polarizability: 33.75594 Å^3
• Polar Surface Area: 46.92 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 1
• Log P: 2.94
• LOG S: -3.79
• Polar Surface Area: 46.92 Å^2
• Rotatable Bonds: 6