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

• ChemBase ID: 380789
• Molecular Formular: C17H13N5S
• Molecular Mass: 319.38362
• Monoisotopic Mass: 319.08916644
• SMILES: n1c(n[nH]c1Cc1nc(sc1)c1ccccc1)c1ncccc1
• Canonical SMILES: c1ccc(cc1)c1scc(n1)Cc1[nH]nc(n1)c1ccccn1
• InChI: InChI=1S/C17H13N5S/c1-2-6-12(7-3-1)17-19-13(11-23-17)10-15-20-16(22-21-15)14-8-4-5-9-18-14/h1-9,11H,10H2,(H,20,21,22)
• InChIKey: HQEQDZCHVPESRS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 8.89273
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 4.1826386
• LogD (pH = 7.4): 4.1696515
• Log P: 4.183007
• Molar Refractivity: 110.9023 cm^3
• Polarizability: 35.04608 Å^3
• Polar Surface Area: 67.35 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 3.17
• LOG S: -4.23
• Polar Surface Area: 67.35 Å^2
• Rotatable Bonds: 4