2-{2-[4-phenyl-1-(pyrrolidin-3-yl)-1H-imidazol-5-yl]-1H-pyrrol-1-yl}-1,3-thiazole

• ChemBase ID: 426548
• Molecular Formular: C20H19N5S
• Molecular Mass: 361.46336
• Monoisotopic Mass: 361.13611663
• SMILES: c1(c2n(c3nccs3)ccc2)n(cnc1c1ccccc1)C1CCNC1
• Canonical SMILES: C1NCC(C1)n1cnc(c1c1cccn1c1nccs1)c1ccccc1
• InChI: InChI=1S/C20H19N5S/c1-2-5-15(6-3-1)18-19(25(14-23-18)16-8-9-21-13-16)17-7-4-11-24(17)20-22-10-12-26-20/h1-7,10-12,14,16,21H,8-9,13H2
• InChIKey: DFDMEDOVXKAEFC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{2-[4-phenyl-1-(pyrrolidin-3-yl)-1H-imidazol-5-yl]-1H-pyrrol-1-yl}-1,3-thiazole
• IUPAC Traditional name: 2-{2-[5-phenyl-3-(pyrrolidin-3-yl)imidazol-4-yl]pyrrol-1-yl}-1,3-thiazole
• Synonyms: 2-[2-(4-phenyl-1-pyrrolidin-3-yl-1H-imidazol-5-yl)-1H-pyrrol-1-yl]-1,3-thiazole

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.15363769
• LogD (pH = 7.4): 0.45034102
• Log P: 3.487115
• Molar Refractivity: 113.29 cm^3
• Polarizability: 42.248928 Å^3
• Polar Surface Area: 47.67 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 2.83
• LOG S: -3.24
• Polar Surface Area: 47.67 Å^2
• Rotatable Bonds: 4