N-{[4-(2-methyl-1H-imidazol-1-yl)phenyl]methyl}-2-propyl-1,3-thiazole-4-carboxamide

• ChemBase ID: 326971
• Molecular Formular: C18H20N4OS
• Molecular Mass: 340.4426
• Monoisotopic Mass: 340.13578228
• SMILES: c1(nc(sc1)CCC)C(=O)NCc1ccc(n2c(ncc2)C)cc1
• Canonical SMILES: CCCc1scc(n1)C(=O)NCc1ccc(cc1)n1ccnc1C
• InChI: InChI=1S/C18H20N4OS/c1-3-4-17-21-16(12-24-17)18(23)20-11-14-5-7-15(8-6-14)22-10-9-19-13(22)2/h5-10,12H,3-4,11H2,1-2H3,(H,20,23)
• InChIKey: TZGKUGGPKQGCKN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{[4-(2-methyl-1H-imidazol-1-yl)phenyl]methyl}-2-propyl-1,3-thiazole-4-carboxamide
• IUPAC Traditional name: N-{[4-(2-methylimidazol-1-yl)phenyl]methyl}-2-propyl-1,3-thiazole-4-carboxamide
• Synonyms: N-[4-(2-methyl-1H-imidazol-1-yl)benzyl]-2-propyl-1,3-thiazole-4-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.625858
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.0188875
• LogD (pH = 7.4): 2.836859
• Log P: 2.971077
• Molar Refractivity: 105.5398 cm^3
• Polarizability: 36.67255 Å^3
• Polar Surface Area: 59.81 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 2.91
• LOG S: -4.17
• Polar Surface Area: 59.81 Å^2
• Rotatable Bonds: 6