N-[(3S,4R)-1-[1-methyl-5-(thiophen-2-yl)-1H-pyrazole-3-carbonyl]-4-propylpyrrolidin-3-yl]methanesulfonamide

• ChemBase ID: 552464
• Molecular Formular: C17H24N4O3S2
• Molecular Mass: 396.52746
• Monoisotopic Mass: 396.12898265
• SMILES: c1(nn(c(c1)c1sccc1)C)C(=O)N1C[C@@H](NS(=O)(=O)C)[C@@H](C1)CCC
• Canonical SMILES: CCC[C@@H]1CN(C[C@H]1NS(=O)(=O)C)C(=O)c1cc(n(n1)C)c1cccs1
• InChI: InChI=1S/C17H24N4O3S2/c1-4-6-12-10-21(11-14(12)19-26(3,23)24)17(22)13-9-15(20(2)18-13)16-7-5-8-25-16/h5,7-9,12,14,19H,4,6,10-11H2,1-3H3/t12-,14-/m1/s1
• InChIKey: RPVGMNWMYJEQFP-TZMCWYRMSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(3S,4R)-1-[1-methyl-5-(thiophen-2-yl)-1H-pyrazole-3-carbonyl]-4-propylpyrrolidin-3-yl]methanesulfonamide
• IUPAC Traditional name: N-[(3S,4R)-1-[1-methyl-5-(thiophen-2-yl)pyrazole-3-carbonyl]-4-propylpyrrolidin-3-yl]methanesulfonamide
• Synonyms: N-((3S*,4R*)-1-{[1-methyl-5-(2-thienyl)-1H-pyrazol-3-yl]carbonyl}-4-propylpyrrolidin-3-yl)methanesulfonamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.532552
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.2628834
• LogD (pH = 7.4): 1.2626041
• Log P: 1.2628875
• Molar Refractivity: 112.5444 cm^3
• Polarizability: 40.69886 Å^3
• Polar Surface Area: 84.3 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: 0.41
• LOG S: -2.44
• Polar Surface Area: 84.3 Å^2
• Rotatable Bonds: 5