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

• ChemBase ID: 600786
• Molecular Formular: C18H18N8S
• Molecular Mass: 378.45412
• Monoisotopic Mass: 378.13751362
• SMILES: n1(nc(nc1CCSc1n(nnn1)C)c1ccccc1)c1nccc(c1)C
• Canonical SMILES: Cc1ccnc(c1)n1nc(nc1CCSc1nnnn1C)c1ccccc1
• InChI: InChI=1S/C18H18N8S/c1-13-8-10-19-16(12-13)26-15(9-11-27-18-21-23-24-25(18)2)20-17(22-26)14-6-4-3-5-7-14/h3-8,10,12H,9,11H2,1-2H3
• InChIKey: AYUHRJQTXXTPDH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 6
• H Donor: 0
• LogD (pH = 5.5): 4.2294893
• LogD (pH = 7.4): 4.2297196
• Log P: 4.2297225
• Molar Refractivity: 130.5997 cm^3
• Polarizability: 40.094147 Å^3
• Polar Surface Area: 87.2 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 0
• Log P: 3.14
• LOG S: -4.64
• Polar Surface Area: 87.2 Å^2
• Rotatable Bonds: 6