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

• ChemBase ID: 485527
• Molecular Formular: C16H18N4OS
• Molecular Mass: 314.40532
• Monoisotopic Mass: 314.12013222
• SMILES: c1(nc(cs1)Cn1c(c2oc(cc2)C)ncc1)N1CCCC1
• Canonical SMILES: Cc1ccc(o1)c1nccn1Cc1csc(n1)N1CCCC1
• InChI: InChI=1S/C16H18N4OS/c1-12-4-5-14(21-12)15-17-6-9-20(15)10-13-11-22-16(18-13)19-7-2-3-8-19/h4-6,9,11H,2-3,7-8,10H2,1H3
• InChIKey: IIBXYZBOKFFVGR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.9358168
• LogD (pH = 7.4): 3.024576
• Log P: 3.025859
• Molar Refractivity: 97.2934 cm^3
• Polarizability: 32.953156 Å^3
• Polar Surface Area: 47.09 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 1.05
• LOG S: -2.39
• Polar Surface Area: 47.09 Å^2
• Rotatable Bonds: 4