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

• ChemBase ID: 626760
• Molecular Formular: C17H18N4S
• Molecular Mass: 310.41662
• Monoisotopic Mass: 310.1252176
• SMILES: N1(C(c2nccs2)CCC1)Cc1c(c2ncc[nH]2)cccc1
• Canonical SMILES: c1csc(n1)C1CCCN1Cc1ccccc1c1[nH]ccn1
• InChI: InChI=1S/C17H18N4S/c1-2-5-14(16-18-7-8-19-16)13(4-1)12-21-10-3-6-15(21)17-20-9-11-22-17/h1-2,4-5,7-9,11,15H,3,6,10,12H2,(H,18,19)
• InChIKey: OAXQKLFEABQXJS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(1-{[2-(1H-imidazol-2-yl)phenyl]methyl}pyrrolidin-2-yl)-1,3-thiazole
• IUPAC Traditional name: 2-(1-{[2-(1H-imidazol-2-yl)phenyl]methyl}pyrrolidin-2-yl)-1,3-thiazole
• Synonyms: 2-{1-[2-(1H-imidazol-2-yl)benzyl]-2-pyrrolidinyl}-1,3-thiazole

CALCULATED PROPERTIES

JChem

• Polar Surface Area: 44.81 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true
• Acid pKa: 12.59976
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.1866979
• LogD (pH = 7.4): 2.319716
• Log P: 2.895129
• Molar Refractivity: 99.0914 cm^3
• Polarizability: 34.780643 Å^3

供应商提供(Chembridge)

• Polar Surface Area: 44.81 Å^2
• Rotatable Bonds: 4
• H Acceptors: 3
• H Donor: 1
• Log P: 2.34
• LOG S: -3.05