2-(3-acetyl-1H-pyrazol-1-yl)-N-(3-tert-butyl-1-methyl-1H-pyrazol-5-yl)acetamide

• ChemBase ID: 498691
• Molecular Formular: C15H21N5O2
• Molecular Mass: 303.35954
• Monoisotopic Mass: 303.16952494
• SMILES: c1(cc(nn1C)C(C)(C)C)NC(=O)Cn1nc(cc1)C(=O)C
• Canonical SMILES: O=C(Nc1cc(nn1C)C(C)(C)C)Cn1ccc(n1)C(=O)C
• InChI: InChI=1S/C15H21N5O2/c1-10(21)11-6-7-20(17-11)9-14(22)16-13-8-12(15(2,3)4)18-19(13)5/h6-8H,9H2,1-5H3,(H,16,22)
• InChIKey: SKJVRESFCXFOOZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(3-acetyl-1H-pyrazol-1-yl)-N-(3-tert-butyl-1-methyl-1H-pyrazol-5-yl)acetamide
• IUPAC Traditional name: 2-(3-acetylpyrazol-1-yl)-N-(5-tert-butyl-2-methylpyrazol-3-yl)acetamide
• Synonyms: 2-(3-acetyl-1H-pyrazol-1-yl)-N-(3-tert-butyl-1-methyl-1H-pyrazol-5-yl)acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.042465
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.7046214
• LogD (pH = 7.4): 1.7049415
• Log P: 1.7049466
• Molar Refractivity: 105.8047 cm^3
• Polarizability: 31.249153 Å^3
• Polar Surface Area: 81.81 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 1.29
• LOG S: -2.51
• Polar Surface Area: 81.81 Å^2
• Rotatable Bonds: 5