5-{1H,4H,5H,6H,7H-imidazo[4,5-c]pyridin-4-yl}-3-(2-methyl-1,3-thiazol-4-yl)-1-(2,2,2-trifluoroethyl)-1H-1,2,4-triazole

• ChemBase ID: 604922
• Molecular Formular: C14H14F3N7S
• Molecular Mass: 369.3680696
• Monoisotopic Mass: 369.09834914
• SMILES: c1(nc(nn1CC(F)(F)F)c1nc(sc1)C)C1c2nc[nH]c2CCN1
• Canonical SMILES: Cc1scc(n1)c1nn(c(n1)C1NCCc2c1nc[nH]2)CC(F)(F)F
• InChI: InChI=1S/C14H14F3N7S/c1-7-21-9(4-25-7)12-22-13(24(23-12)5-14(15,16)17)11-10-8(2-3-18-11)19-6-20-10/h4,6,11,18H,2-3,5H2,1H3,(H,19,20)
• InChIKey: WAKJLIPNHOWHJX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-{1H,4H,5H,6H,7H-imidazo[4,5-c]pyridin-4-yl}-3-(2-methyl-1,3-thiazol-4-yl)-1-(2,2,2-trifluoroethyl)-1H-1,2,4-triazole
• IUPAC Traditional name: 5-{1H,4H,5H,6H,7H-imidazo[4,5-c]pyridin-4-yl}-3-(2-methyl-1,3-thiazol-4-yl)-1-(2,2,2-trifluoroethyl)-1,2,4-triazole
• Synonyms: 4-[3-(2-methyl-1,3-thiazol-4-yl)-1-(2,2,2-trifluoroethyl)-1H-1,2,4-triazol-5-yl]-4,5,6,7-tetrahydro-1H-imidazo[4,5-c]pyridine

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.906918
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 0.7482641
• LogD (pH = 7.4): 1.6054865
• Log P: 1.653556
• Molar Refractivity: 107.087 cm^3
• Polarizability: 31.78686 Å^3
• Polar Surface Area: 84.31 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 0.61
• LOG S: -1.4
• Polar Surface Area: 84.31 Å^2
• Rotatable Bonds: 4