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

• ChemBase ID: 613224
• Molecular Formular: C16H21N5O3S
• Molecular Mass: 363.43464
• Monoisotopic Mass: 363.13651056
• SMILES: S(=O)(=O)(N1C(C(=O)Nc2cc(n3nccc3)ccc2)CCC1)N(C)C
• Canonical SMILES: O=C(C1CCCN1S(=O)(=O)N(C)C)Nc1cccc(c1)n1cccn1
• InChI: InChI=1S/C16H21N5O3S/c1-19(2)25(23,24)21-11-4-8-15(21)16(22)18-13-6-3-7-14(12-13)20-10-5-9-17-20/h3,5-7,9-10,12,15H,4,8,11H2,1-2H3,(H,18,22)
• InChIKey: BVUOKFVYHQYMOS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.967645
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.5191995
• LogD (pH = 7.4): 0.51925594
• Log P: 0.5192578
• Molar Refractivity: 96.4383 cm^3
• Polarizability: 37.6254 Å^3
• Polar Surface Area: 87.54 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 1
• Log P: 1.78
• LOG S: -4.86
• Polar Surface Area: 87.54 Å^2
• Rotatable Bonds: 3