4-{4-phenyl-1-[2-(1H-1,2,3-triazol-5-ylsulfanyl)ethyl]-1H-imidazol-5-yl}pyridine

• ChemBase ID: 504577
• Molecular Formular: C18H16N6S
• Molecular Mass: 348.42484
• Monoisotopic Mass: 348.11571554
• SMILES: n1c(c(n(c1)CCSc1[nH]nnc1)c1ccncc1)c1ccccc1
• Canonical SMILES: c1ccc(cc1)c1ncn(c1c1ccncc1)CCSc1cnn[nH]1
• InChI: InChI=1S/C18H16N6S/c1-2-4-14(5-3-1)17-18(15-6-8-19-9-7-15)24(13-20-17)10-11-25-16-12-21-23-22-16/h1-9,12-13H,10-11H2,(H,21,22,23)
• InChIKey: JYFJWVPBELZJQN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 7.565823
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.3543499
• LogD (pH = 7.4): 2.4188106
• Log P: 2.6439333
• Molar Refractivity: 99.8793 cm^3
• Polarizability: 40.365677 Å^3
• Polar Surface Area: 72.28 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.42
• LOG S: -3.81
• Polar Surface Area: 72.28 Å^2
• Rotatable Bonds: 6