N-{5-[3-(1H-pyrazol-3-yl)phenyl]pyridin-2-yl}methanesulfonamide

• ChemBase ID: 730653
• Molecular Formular: C15H14N4O2S
• Molecular Mass: 314.36226
• Monoisotopic Mass: 314.08374671
• SMILES: S(=O)(=O)(Nc1ncc(c2cc(c3n[nH]cc3)ccc2)cc1)C
• Canonical SMILES: CS(=O)(=O)Nc1ccc(cn1)c1cccc(c1)c1n[nH]cc1
• InChI: InChI=1S/C15H14N4O2S/c1-22(20,21)19-15-6-5-13(10-16-15)11-3-2-4-12(9-11)14-7-8-17-18-14/h2-10H,1H3,(H,16,19)(H,17,18)
• InChIKey: CAJXXDXUBCRQKK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{5-[3-(1H-pyrazol-3-yl)phenyl]pyridin-2-yl}methanesulfonamide
• IUPAC Traditional name: N-{5-[3-(1H-pyrazol-3-yl)phenyl]pyridin-2-yl}methanesulfonamide
• Synonyms: N-{5-[3-(1H-pyrazol-3-yl)phenyl]-2-pyridinyl}methanesulfonamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 7.711994
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.7051314
• LogD (pH = 7.4): 1.5586841
• Log P: 1.7076552
• Molar Refractivity: 84.4856 cm^3
• Polarizability: 35.28473 Å^3
• Polar Surface Area: 87.74 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 2.17
• LOG S: -3.35
• Polar Surface Area: 87.74 Å^2
• Rotatable Bonds: 3