2-[4-(4-methanesulfonylphenyl)-1H-pyrazol-1-yl]-N-(1-methyl-1H-pyrazol-5-yl)acetamide

• ChemBase ID: 846190
• Molecular Formular: C16H17N5O3S
• Molecular Mass: 359.40288
• Monoisotopic Mass: 359.10521043
• SMILES: c1(n(ncc1)C)NC(=O)Cn1ncc(c1)c1ccc(S(=O)(=O)C)cc1
• Canonical SMILES: O=C(Nc1ccnn1C)Cn1ncc(c1)c1ccc(cc1)S(=O)(=O)C
• InChI: InChI=1S/C16H17N5O3S/c1-20-15(7-8-17-20)19-16(22)11-21-10-13(9-18-21)12-3-5-14(6-4-12)25(2,23)24/h3-10H,11H2,1-2H3,(H,19,22)
• InChIKey: OREDVMMOERQKLZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[4-(4-methanesulfonylphenyl)-1H-pyrazol-1-yl]-N-(1-methyl-1H-pyrazol-5-yl)acetamide
• IUPAC Traditional name: 2-[4-(4-methanesulfonylphenyl)pyrazol-1-yl]-N-(2-methylpyrazol-3-yl)acetamide
• Synonyms: N-(1-methyl-1H-pyrazol-5-yl)-2-{4-[4-(methylsulfonyl)phenyl]-1H-pyrazol-1-yl}acetamide

CALCULATED PROPERTIES

JChem

• LogD (pH = 5.5): 0.31794783
• LogD (pH = 7.4): 0.31807357
• Log P: 0.31807604
• Molar Refractivity: 116.6198 cm^3
• Polarizability: 37.12597 Å^3
• Polar Surface Area: 98.88 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true
• Acid pKa: 13.077239
• H Acceptors: 5
• H Donor: 1

供应商提供(Chembridge)

• Log P: 0.14
• LOG S: -3.25
• Polar Surface Area: 98.88 Å^2
• Rotatable Bonds: 5
• H Acceptors: 5
• H Donor: 1