3-acetyl-N-[1-(2,3-dihydro-1H-inden-2-yl)-2-methylpropan-2-yl]-1H-pyrazole-5-carboxamide

• ChemBase ID: 660710
• Molecular Formular: C19H23N3O2
• Molecular Mass: 325.40482
• Monoisotopic Mass: 325.17902699
• SMILES: c1(cc(n[nH]1)C(=O)C)C(=O)NC(CC1Cc2c(C1)cccc2)(C)C
• Canonical SMILES: O=C(c1[nH]nc(c1)C(=O)C)NC(CC1Cc2c(C1)cccc2)(C)C
• InChI: InChI=1S/C19H23N3O2/c1-12(23)16-10-17(22-21-16)18(24)20-19(2,3)11-13-8-14-6-4-5-7-15(14)9-13/h4-7,10,13H,8-9,11H2,1-3H3,(H,20,24)(H,21,22)
• InChIKey: XYEFFAARRAJDEB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-acetyl-N-[1-(2,3-dihydro-1H-inden-2-yl)-2-methylpropan-2-yl]-1H-pyrazole-5-carboxamide
• IUPAC Traditional name: 5-acetyl-N-[1-(2,3-dihydro-1H-inden-2-yl)-2-methylpropan-2-yl]-2H-pyrazole-3-carboxamide
• Synonyms: 3-acetyl-N-[2-(2,3-dihydro-1H-inden-2-yl)-1,1-dimethylethyl]-1H-pyrazole-5-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 7.860603
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 2.7049713
• LogD (pH = 7.4): 2.5813477
• Log P: 2.7068143
• Molar Refractivity: 94.442 cm^3
• Polarizability: 35.325855 Å^3
• Polar Surface Area: 74.85 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 1.83
• LOG S: -3.14
• Polar Surface Area: 74.85 Å^2
• Rotatable Bonds: 5