5-(1-{[4-(4-fluorophenyl)-1,3-thiazol-2-yl]methyl}-1H-1,2,3-triazol-4-yl)pyrimidine

• ChemBase ID: 395143
• Molecular Formular: C16H11FN6S
• Molecular Mass: 338.3621432
• Monoisotopic Mass: 338.0749936
• SMILES: n1nc(cn1Cc1nc(cs1)c1ccc(cc1)F)c1cncnc1
• Canonical SMILES: Fc1ccc(cc1)c1csc(n1)Cn1nnc(c1)c1cncnc1
• InChI: InChI=1S/C16H11FN6S/c17-13-3-1-11(2-4-13)15-9-24-16(20-15)8-23-7-14(21-22-23)12-5-18-10-19-6-12/h1-7,9-10H,8H2
• InChIKey: ZEUUTSMSDNCINK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(1-{[4-(4-fluorophenyl)-1,3-thiazol-2-yl]methyl}-1H-1,2,3-triazol-4-yl)pyrimidine
• IUPAC Traditional name: 5-(1-{[4-(4-fluorophenyl)-1,3-thiazol-2-yl]methyl}-1,2,3-triazol-4-yl)pyrimidine
• Synonyms: 5-(1-{[4-(4-fluorophenyl)-1,3-thiazol-2-yl]methyl}-1H-1,2,3-triazol-4-yl)pyrimidine

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 2.7619233
• LogD (pH = 7.4): 2.7620044
• Log P: 2.7620053
• Molar Refractivity: 98.8755 cm^3
• Polarizability: 35.158295 Å^3
• Polar Surface Area: 69.38 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 1.73
• LOG S: -3.15
• Polar Surface Area: 69.38 Å^2
• Rotatable Bonds: 4