N-[(3S,4R)-1-[(1-ethyl-1H-pyrazol-4-yl)sulfonyl]-4-(4-methylphenyl)pyrrolidin-3-yl]acetamide

• ChemBase ID: 854220
• Molecular Formular: C18H24N4O3S
• Molecular Mass: 376.47316
• Monoisotopic Mass: 376.15691165
• SMILES: S(=O)(=O)(N1C[C@H]([C@@H](C1)NC(=O)C)c1ccc(cc1)C)c1cn(nc1)CC
• Canonical SMILES: CCn1ncc(c1)S(=O)(=O)N1C[C@H]([C@@H](C1)NC(=O)C)c1ccc(cc1)C
• InChI: InChI=1S/C18H24N4O3S/c1-4-21-10-16(9-19-21)26(24,25)22-11-17(18(12-22)20-14(3)23)15-7-5-13(2)6-8-15/h5-10,17-18H,4,11-12H2,1-3H3,(H,20,23)/t17-,18+/m0/s1
• InChIKey: QOIZRMOXFMTXER-ZWKOTPCHSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(3S,4R)-1-[(1-ethyl-1H-pyrazol-4-yl)sulfonyl]-4-(4-methylphenyl)pyrrolidin-3-yl]acetamide
• IUPAC Traditional name: N-[(3S,4R)-1-(1-ethylpyrazol-4-ylsulfonyl)-4-(4-methylphenyl)pyrrolidin-3-yl]acetamide
• Synonyms: N-[(3S*,4R*)-1-[(1-ethyl-1H-pyrazol-4-yl)sulfonyl]-4-(4-methylphenyl)-3-pyrrolidinyl]acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.055065
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.9079077
• LogD (pH = 7.4): 0.9079103
• Log P: 0.9079103
• Molar Refractivity: 111.1741 cm^3
• Polarizability: 38.942165 Å^3
• Polar Surface Area: 84.3 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.05
• LOG S: -3.69
• Polar Surface Area: 84.3 Å^2
• Rotatable Bonds: 4