1-methanesulfonyl-N-[3-(1H-pyrazol-1-yl)phenyl]pyrrolidine-2-carboxamide

• ChemBase ID: 825581
• Molecular Formular: C15H18N4O3S
• Molecular Mass: 334.39342
• Monoisotopic Mass: 334.10996146
• SMILES: S(=O)(=O)(N1C(C(=O)Nc2cc(n3nccc3)ccc2)CCC1)C
• Canonical SMILES: O=C(C1CCCN1S(=O)(=O)C)Nc1cccc(c1)n1cccn1
• InChI: InChI=1S/C15H18N4O3S/c1-23(21,22)19-10-3-7-14(19)15(20)17-12-5-2-6-13(11-12)18-9-4-8-16-18/h2,4-6,8-9,11,14H,3,7,10H2,1H3,(H,17,20)
• InChIKey: WWBSPVYBOZEUPW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-methanesulfonyl-N-[3-(1H-pyrazol-1-yl)phenyl]pyrrolidine-2-carboxamide
• IUPAC Traditional name: 1-methanesulfonyl-N-[3-(pyrazol-1-yl)phenyl]pyrrolidine-2-carboxamide
• Synonyms: 1-(methylsulfonyl)-N-[3-(1H-pyrazol-1-yl)phenyl]prolinamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.102086
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.527903
• LogD (pH = 7.4): 0.5279586
• Log P: 0.52796006
• Molar Refractivity: 87.8702 cm^3
• Polarizability: 34.260918 Å^3
• Polar Surface Area: 84.3 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 1.73
• LOG S: -3.94
• Polar Surface Area: 84.3 Å^2
• Rotatable Bonds: 3