4-[5-fluoro-2-(1H-pyrazol-1-yl)phenyl]-1-{2H,3H-imidazo[2,1-b][1,3]thiazol-6-ylmethyl}-1H-1,2,3-triazole

• ChemBase ID: 825474
• Molecular Formular: C17H14FN7S
• Molecular Mass: 367.4033632
• Monoisotopic Mass: 367.1015427
• SMILES: c1(nnn(c1)Cc1nc2n(c1)CCS2)c1c(n2nccc2)ccc(c1)F
• Canonical SMILES: Fc1ccc(c(c1)c1nnn(c1)Cc1cn2c(n1)SCC2)n1cccn1
• InChI: InChI=1S/C17H14FN7S/c18-12-2-3-16(25-5-1-4-19-25)14(8-12)15-11-24(22-21-15)10-13-9-23-6-7-26-17(23)20-13/h1-5,8-9,11H,6-7,10H2
• InChIKey: NTNQIQGUTRMOPB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[5-fluoro-2-(1H-pyrazol-1-yl)phenyl]-1-{2H,3H-imidazo[2,1-b][1,3]thiazol-6-ylmethyl}-1H-1,2,3-triazole
• IUPAC Traditional name: 4-[5-fluoro-2-(pyrazol-1-yl)phenyl]-1-{2H,3H-imidazo[2,1-b][1,3]thiazol-6-ylmethyl}-1,2,3-triazole
• Synonyms: 6-({4-[5-fluoro-2-(1H-pyrazol-1-yl)phenyl]-1H-1,2,3-triazol-1-yl}methyl)-2,3-dihydroimidazo[2,1-b][1,3]thiazole

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 3.0333107
• LogD (pH = 7.4): 3.0736926
• Log P: 3.074234
• Molar Refractivity: 109.069 cm^3
• Polarizability: 38.062145 Å^3
• Polar Surface Area: 66.35 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 1.34
• LOG S: -3.02
• Polar Surface Area: 66.35 Å^2
• Rotatable Bonds: 4