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

• ChemBase ID: 641716
• Molecular Formular: C19H28N4O2S
• Molecular Mass: 376.51622
• Monoisotopic Mass: 376.19329716
• SMILES: S(=O)(=O)(N[C@H]1[C@@H](CN(C1)Cc1cn(nc1)c1cc(ccc1)C)C(C)C)C
• Canonical SMILES: Cc1cccc(c1)n1ncc(c1)CN1C[C@H]([C@@H](C1)NS(=O)(=O)C)C(C)C
• InChI: InChI=1S/C19H28N4O2S/c1-14(2)18-12-22(13-19(18)21-26(4,24)25)10-16-9-20-23(11-16)17-7-5-6-15(3)8-17/h5-9,11,14,18-19,21H,10,12-13H2,1-4H3/t18-,19+/m0/s1
• InChIKey: DTFKGPQLSQUZEB-RBUKOAKNSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.457966
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.029504588
• LogD (pH = 7.4): 1.7263952
• Log P: 2.1898973
• Molar Refractivity: 105.1308 cm^3
• Polarizability: 41.844933 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