N-{[4-(2-phenylethyl)-4H-1,2,4-triazol-3-yl]methyl}imidazo[2,1-b][1,3]thiazole-6-carboxamide

• ChemBase ID: 758351
• Molecular Formular: C17H16N6OS
• Molecular Mass: 352.41354
• Monoisotopic Mass: 352.11063016
• SMILES: c1(nc2n(c1)ccs2)C(=O)NCc1n(cnn1)CCc1ccccc1
• Canonical SMILES: O=C(c1cn2c(n1)scc2)NCc1nncn1CCc1ccccc1
• InChI: InChI=1S/C17H16N6OS/c24-16(14-11-22-8-9-25-17(22)20-14)18-10-15-21-19-12-23(15)7-6-13-4-2-1-3-5-13/h1-5,8-9,11-12H,6-7,10H2,(H,18,24)
• InChIKey: RNPLHXVTIHHJPE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{[4-(2-phenylethyl)-4H-1,2,4-triazol-3-yl]methyl}imidazo[2,1-b][1,3]thiazole-6-carboxamide
• IUPAC Traditional name: N-{[4-(2-phenylethyl)-1,2,4-triazol-3-yl]methyl}imidazo[2,1-b][1,3]thiazole-6-carboxamide
• Synonyms: N-{[4-(2-phenylethyl)-4H-1,2,4-triazol-3-yl]methyl}imidazo[2,1-b][1,3]thiazole-6-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.068704
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.2087955
• LogD (pH = 7.4): 1.2089437
• Log P: 1.2089458
• Molar Refractivity: 108.4904 cm^3
• Polarizability: 35.347378 Å^3
• Polar Surface Area: 77.11 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.84
• LOG S: -4.19
• Polar Surface Area: 77.11 Å^2
• Rotatable Bonds: 6