5-[1-(1-methylcyclopropanecarbonyl)pyrrolidin-2-yl]-N-[2-(1,3-thiazol-2-yl)ethyl]thiophene-2-carboxamide

• ChemBase ID: 418159
• Molecular Formular: C19H23N3O2S2
• Molecular Mass: 389.53482
• Monoisotopic Mass: 389.12316899
• SMILES: N1(C(=O)C2(CC2)C)C(c2sc(C(=O)NCCc3nccs3)cc2)CCC1
• Canonical SMILES: O=C(C1(C)CC1)N1CCCC1c1ccc(s1)C(=O)NCCc1nccs1
• InChI: InChI=1S/C19H23N3O2S2/c1-19(7-8-19)18(24)22-11-2-3-13(22)14-4-5-15(26-14)17(23)21-9-6-16-20-10-12-25-16/h4-5,10,12-13H,2-3,6-9,11H2,1H3,(H,21,23)
• InChIKey: YALBFEJTCWMJKL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-[1-(1-methylcyclopropanecarbonyl)pyrrolidin-2-yl]-N-[2-(1,3-thiazol-2-yl)ethyl]thiophene-2-carboxamide
• IUPAC Traditional name: 5-[1-(1-methylcyclopropanecarbonyl)pyrrolidin-2-yl]-N-[2-(1,3-thiazol-2-yl)ethyl]thiophene-2-carboxamide
• Synonyms: 5-{1-[(1-methylcyclopropyl)carbonyl]-2-pyrrolidinyl}-N-[2-(1,3-thiazol-2-yl)ethyl]-2-thiophenecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.946295
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.7556093
• LogD (pH = 7.4): 2.7559893
• Log P: 2.7559943
• Molar Refractivity: 102.4798 cm^3
• Polarizability: 39.26796 Å^3
• Polar Surface Area: 62.3 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 0.85
• LOG S: -2.77
• Polar Surface Area: 62.3 Å^2
• Rotatable Bonds: 6