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

• ChemBase ID: 672236
• Molecular Formular: C18H18N4O3S2
• Molecular Mass: 402.49052
• Monoisotopic Mass: 402.08203246
• SMILES: S(=O)(=O)(N1C(C(=O)Nc2cc(n3nccc3)ccc2)CCC1)c1sccc1
• Canonical SMILES: O=C(C1CCCN1S(=O)(=O)c1cccs1)Nc1cccc(c1)n1cccn1
• InChI: InChI=1S/C18H18N4O3S2/c23-18(20-14-5-1-6-15(13-14)21-10-4-9-19-21)16-7-2-11-22(16)27(24,25)17-8-3-12-26-17/h1,3-6,8-10,12-13,16H,2,7,11H2,(H,20,23)
• InChIKey: ISWZRPGUBDCKMX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.977194
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.588867
• LogD (pH = 7.4): 2.5889223
• Log P: 2.5889242
• Molar Refractivity: 104.2849 cm^3
• Polarizability: 40.670013 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: 6
• H Donor: 1
• Log P: 3.11
• LOG S: -5.03
• Polar Surface Area: 84.3 Å^2
• Rotatable Bonds: 4