2-{4-phenyl-5-[2-(pyrrolidin-1-yl)-1,3-thiazol-5-yl]-1H-imidazol-1-yl}acetic acid

• ChemBase ID: 697987
• Molecular Formular: C18H18N4O2S
• Molecular Mass: 354.42612
• Monoisotopic Mass: 354.11504684
• SMILES: c1(c2sc(nc2)N2CCCC2)n(cnc1c1ccccc1)CC(=O)O
• Canonical SMILES: OC(=O)Cn1cnc(c1c1cnc(s1)N1CCCC1)c1ccccc1
• InChI: InChI=1S/C18H18N4O2S/c23-15(24)11-22-12-20-16(13-6-2-1-3-7-13)17(22)14-10-19-18(25-14)21-8-4-5-9-21/h1-3,6-7,10,12H,4-5,8-9,11H2,(H,23,24)
• InChIKey: WSUYWEKEIRTKTD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 4.2137065
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 1.87007
• LogD (pH = 7.4): 0.18460187
• Log P: 2.1677372
• Molar Refractivity: 96.2074 cm^3
• Polarizability: 38.779427 Å^3
• Polar Surface Area: 71.25 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.89
• LOG S: -3.86
• Polar Surface Area: 71.25 Å^2
• Rotatable Bonds: 5