N-[1-(butan-2-yl)-1H-pyrazol-5-yl]-2-(3-methylphenyl)acetamide

• ChemBase ID: 489829
• Molecular Formular: C16H21N3O
• Molecular Mass: 271.35744
• Monoisotopic Mass: 271.16846231
• SMILES: c1(n(ncc1)C(CC)C)NC(=O)Cc1cc(ccc1)C
• Canonical SMILES: CCC(n1nccc1NC(=O)Cc1cccc(c1)C)C
• InChI: InChI=1S/C16H21N3O/c1-4-13(3)19-15(8-9-17-19)18-16(20)11-14-7-5-6-12(2)10-14/h5-10,13H,4,11H2,1-3H3,(H,18,20)
• InChIKey: CZKUITVZHVHEMD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[1-(butan-2-yl)-1H-pyrazol-5-yl]-2-(3-methylphenyl)acetamide
• IUPAC Traditional name: 2-(3-methylphenyl)-N-[2-(sec-butyl)pyrazol-3-yl]acetamide
• Synonyms: N-(1-sec-butyl-1H-pyrazol-5-yl)-2-(3-methylphenyl)acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.412481
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 3.3716993
• LogD (pH = 7.4): 3.3717725
• Log P: 3.3717737
• Molar Refractivity: 92.5322 cm^3
• Polarizability: 30.660488 Å^3
• Polar Surface Area: 46.92 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 1
• Log P: 3.09
• LOG S: -3.82
• Polar Surface Area: 46.92 Å^2
• Rotatable Bonds: 5