N-[1-(1-cyclopropylethyl)-4-methyl-1H-pyrazol-5-yl]-2-oxo-2-(thiophen-2-yl)acetamide

• ChemBase ID: 510723
• Molecular Formular: C15H17N3O2S
• Molecular Mass: 303.37938
• Monoisotopic Mass: 303.1041478
• SMILES: c1(n(ncc1C)C(C1CC1)C)NC(=O)C(=O)c1sccc1
• Canonical SMILES: O=C(C(=O)c1cccs1)Nc1c(C)cnn1C(C1CC1)C
• InChI: InChI=1S/C15H17N3O2S/c1-9-8-16-18(10(2)11-5-6-11)14(9)17-15(20)13(19)12-4-3-7-21-12/h3-4,7-8,10-11H,5-6H2,1-2H3,(H,17,20)
• InChIKey: MVRYXDVMDPNNOE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[1-(1-cyclopropylethyl)-4-methyl-1H-pyrazol-5-yl]-2-oxo-2-(thiophen-2-yl)acetamide
• IUPAC Traditional name: N-[2-(1-cyclopropylethyl)-4-methylpyrazol-3-yl]-2-oxo-2-(thiophen-2-yl)acetamide
• Synonyms: N-[1-(1-cyclopropylethyl)-4-methyl-1H-pyrazol-5-yl]-2-oxo-2-(2-thienyl)acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.329952
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.0653422
• LogD (pH = 7.4): 3.0653899
• Log P: 3.0653956
• Molar Refractivity: 92.9816 cm^3
• Polarizability: 30.54124 Å^3
• Polar Surface Area: 63.99 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 2.39
• LOG S: -3.46
• Polar Surface Area: 63.99 Å^2
• Rotatable Bonds: 5