N-(1H-imidazol-2-ylmethyl)-5-[1-(2-phenylethyl)pyrrolidin-2-yl]thiophene-2-carboxamide

• ChemBase ID: 643369
• Molecular Formular: C21H24N4OS
• Molecular Mass: 380.50646
• Monoisotopic Mass: 380.16708241
• SMILES: s1c(ccc1C(=O)NCc1ncc[nH]1)C1N(CCc2ccccc2)CCC1
• Canonical SMILES: O=C(c1ccc(s1)C1CCCN1CCc1ccccc1)NCc1ncc[nH]1
• InChI: InChI=1S/C21H24N4OS/c26-21(24-15-20-22-11-12-23-20)19-9-8-18(27-19)17-7-4-13-25(17)14-10-16-5-2-1-3-6-16/h1-3,5-6,8-9,11-12,17H,4,7,10,13-15H2,(H,22,23)(H,24,26)
• InChIKey: KOFPTQWDZWTHIR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(1H-imidazol-2-ylmethyl)-5-[1-(2-phenylethyl)pyrrolidin-2-yl]thiophene-2-carboxamide
• IUPAC Traditional name: N-(1H-imidazol-2-ylmethyl)-5-[1-(2-phenylethyl)pyrrolidin-2-yl]thiophene-2-carboxamide
• Synonyms: N-(1H-imidazol-2-ylmethyl)-5-[1-(2-phenylethyl)-2-pyrrolidinyl]-2-thiophenecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.589506
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -0.6379531
• LogD (pH = 7.4): 1.5662241
• Log P: 3.1921482
• Molar Refractivity: 108.723 cm^3
• Polarizability: 41.439556 Å^3
• Polar Surface Area: 61.02 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 3.05
• LOG S: -4.58
• Polar Surface Area: 61.02 Å^2
• Rotatable Bonds: 7