2-(3-acetyl-1H-pyrazol-1-yl)-N-[1-phenyl-3-(propan-2-yl)-1H-pyrazol-5-yl]acetamide

• ChemBase ID: 678778
• Molecular Formular: C19H21N5O2
• Molecular Mass: 351.40234
• Monoisotopic Mass: 351.16952494
• SMILES: c1(n(nc(c1)C(C)C)c1ccccc1)NC(=O)Cn1nc(cc1)C(=O)C
• Canonical SMILES: O=C(Nc1cc(nn1c1ccccc1)C(C)C)Cn1ccc(n1)C(=O)C
• InChI: InChI=1S/C19H21N5O2/c1-13(2)17-11-18(24(22-17)15-7-5-4-6-8-15)20-19(26)12-23-10-9-16(21-23)14(3)25/h4-11,13H,12H2,1-3H3,(H,20,26)
• InChIKey: DRHNMASHIDHIJM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(3-acetyl-1H-pyrazol-1-yl)-N-[1-phenyl-3-(propan-2-yl)-1H-pyrazol-5-yl]acetamide
• IUPAC Traditional name: 2-(3-acetylpyrazol-1-yl)-N-(5-isopropyl-2-phenylpyrazol-3-yl)acetamide
• Synonyms: 2-(3-acetyl-1H-pyrazol-1-yl)-N-(3-isopropyl-1-phenyl-1H-pyrazol-5-yl)acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.738639
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.806726
• LogD (pH = 7.4): 2.8068867
• Log P: 2.8068907
• Molar Refractivity: 110.762 cm^3
• Polarizability: 37.87873 Å^3
• Polar Surface Area: 81.81 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.83
• LOG S: -4.18
• Polar Surface Area: 81.81 Å^2
• Rotatable Bonds: 6