5-{1-[2-(1H-imidazol-2-yl)benzoyl]pyrrolidin-2-yl}thiophene-2-carboxamide

• ChemBase ID: 438860
• Molecular Formular: C19H18N4O2S
• Molecular Mass: 366.43682
• Monoisotopic Mass: 366.11504684
• SMILES: N1(C(=O)c2c(c3ncc[nH]3)cccc2)C(c2sc(C(=O)N)cc2)CCC1
• Canonical SMILES: NC(=O)c1ccc(s1)C1CCCN1C(=O)c1ccccc1c1[nH]ccn1
• InChI: InChI=1S/C19H18N4O2S/c20-17(24)16-8-7-15(26-16)14-6-3-11-23(14)19(25)13-5-2-1-4-12(13)18-21-9-10-22-18/h1-2,4-5,7-10,14H,3,6,11H2,(H2,20,24)(H,21,22)
• InChIKey: MZDMVZYRDAEBJL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-{1-[2-(1H-imidazol-2-yl)benzoyl]pyrrolidin-2-yl}thiophene-2-carboxamide
• IUPAC Traditional name: 5-{1-[2-(1H-imidazol-2-yl)benzoyl]pyrrolidin-2-yl}thiophene-2-carboxamide
• Synonyms: 5-{1-[2-(1H-imidazol-2-yl)benzoyl]-2-pyrrolidinyl}-2-thiophenecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.323371
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 1.6980648
• LogD (pH = 7.4): 2.2446094
• Log P: 2.2635372
• Molar Refractivity: 110.5624 cm^3
• Polarizability: 37.990772 Å^3
• Polar Surface Area: 92.08 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 1.76
• LOG S: -3.37
• Polar Surface Area: 92.08 Å^2
• Rotatable Bonds: 4