N-[4-(2-methyl-1H-imidazol-1-yl)phenyl]-1-(thiophene-2-carbonyl)pyrrolidine-2-carboxamide

• ChemBase ID: 841741
• Molecular Formular: C20H20N4O2S
• Molecular Mass: 380.4634
• Monoisotopic Mass: 380.1306969
• SMILES: N1(C(=O)c2sccc2)C(C(=O)Nc2ccc(n3c(ncc3)C)cc2)CCC1
• Canonical SMILES: O=C(C1CCCN1C(=O)c1cccs1)Nc1ccc(cc1)n1ccnc1C
• InChI: InChI=1S/C20H20N4O2S/c1-14-21-10-12-23(14)16-8-6-15(7-9-16)22-19(25)17-4-2-11-24(17)20(26)18-5-3-13-27-18/h3,5-10,12-13,17H,2,4,11H2,1H3,(H,22,25)
• InChIKey: GPMILDHKHHFBMC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[4-(2-methyl-1H-imidazol-1-yl)phenyl]-1-(thiophene-2-carbonyl)pyrrolidine-2-carboxamide
• IUPAC Traditional name: N-[4-(2-methylimidazol-1-yl)phenyl]-1-(thiophene-2-carbonyl)pyrrolidine-2-carboxamide
• Synonyms: N-[4-(2-methyl-1H-imidazol-1-yl)phenyl]-1-(2-thienylcarbonyl)prolinamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.384913
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.6482031
• LogD (pH = 7.4): 2.4661727
• Log P: 2.6003878
• Molar Refractivity: 115.857 cm^3
• Polarizability: 39.955605 Å^3
• Polar Surface Area: 67.23 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: 2.75
• LOG S: -5.46
• Polar Surface Area: 67.23 Å^2
• Rotatable Bonds: 4