N-{5H,6H,7H,8H-imidazo[1,2-a]pyridin-3-yl}-5-[(4H-1,2,4-triazol-3-ylsulfanyl)methyl]furan-2-carboxamide

• ChemBase ID: 364654
• Molecular Formular: C15H16N6O2S
• Molecular Mass: 344.39154
• Monoisotopic Mass: 344.10554478
• SMILES: c1(n2c(nc1)CCCC2)NC(=O)c1oc(cc1)CSc1[nH]cnn1
• Canonical SMILES: O=C(c1ccc(o1)CSc1nnc[nH]1)Nc1cnc2n1CCCC2
• InChI: InChI=1S/C15H16N6O2S/c22-14(19-13-7-16-12-3-1-2-6-21(12)13)11-5-4-10(23-11)8-24-15-17-9-18-20-15/h4-5,7,9H,1-3,6,8H2,(H,19,22)(H,17,18,20)
• InChIKey: OYQRXYHIPVBRLO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{5H,6H,7H,8H-imidazo[1,2-a]pyridin-3-yl}-5-[(4H-1,2,4-triazol-3-ylsulfanyl)methyl]furan-2-carboxamide
• IUPAC Traditional name: N-{5H,6H,7H,8H-imidazo[1,2-a]pyridin-3-yl}-5-[(4H-1,2,4-triazol-3-ylsulfanyl)methyl]furan-2-carboxamide
• Synonyms: N-(5,6,7,8-tetrahydroimidazo[1,2-a]pyridin-3-yl)-5-[(4H-1,2,4-triazol-3-ylthio)methyl]-2-furamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 8.880008
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.0647179
• LogD (pH = 7.4): 0.6002435
• Log P: 0.73284495
• Molar Refractivity: 93.1207 cm^3
• Polarizability: 33.633213 Å^3
• Polar Surface Area: 101.63 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 0.78
• LOG S: -2.38
• Polar Surface Area: 101.63 Å^2
• Rotatable Bonds: 5