N-[(3S,4R)-1-[(3-methyl-1-phenyl-1H-pyrazol-4-yl)methyl]-4-(propan-2-yl)pyrrolidin-3-yl]methanesulfonamide

• ChemBase ID: 838852
• Molecular Formular: C19H28N4O2S
• Molecular Mass: 376.51622
• Monoisotopic Mass: 376.19329716
• SMILES: c1(cn(nc1C)c1ccccc1)CN1C[C@H]([C@@H](C1)C(C)C)NS(=O)(=O)C
• Canonical SMILES: CC([C@@H]1CN(C[C@H]1NS(=O)(=O)C)Cc1cn(nc1C)c1ccccc1)C
• InChI: InChI=1S/C19H28N4O2S/c1-14(2)18-12-22(13-19(18)21-26(4,24)25)10-16-11-23(20-15(16)3)17-8-6-5-7-9-17/h5-9,11,14,18-19,21H,10,12-13H2,1-4H3/t18-,19+/m0/s1
• InChIKey: PDZBMCMCVPCJDG-RBUKOAKNSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(3S,4R)-1-[(3-methyl-1-phenyl-1H-pyrazol-4-yl)methyl]-4-(propan-2-yl)pyrrolidin-3-yl]methanesulfonamide
• IUPAC Traditional name: N-[(3S,4R)-4-isopropyl-1-[(3-methyl-1-phenylpyrazol-4-yl)methyl]pyrrolidin-3-yl]methanesulfonamide
• Synonyms: N-{(3S*,4R*)-4-isopropyl-1-[(3-methyl-1-phenyl-1H-pyrazol-4-yl)methyl]pyrrolidin-3-yl}methanesulfonamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.461558
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.54229164
• LogD (pH = 7.4): 1.2017434
• Log P: 1.8078461
• Molar Refractivity: 104.6811 cm^3
• Polarizability: 41.84258 Å^3
• Polar Surface Area: 67.23 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.47
• LOG S: -3.05
• Polar Surface Area: 67.23 Å^2
• Rotatable Bonds: 5