8-{3-cyclopropyl-5-[(pyridin-4-ylsulfanyl)methyl]-1H-1,2,4-triazol-1-yl}quinoline

• ChemBase ID: 629451
• Molecular Formular: C20H17N5S
• Molecular Mass: 359.44748
• Monoisotopic Mass: 359.12046657
• SMILES: n1(nc(nc1CSc1ccncc1)C1CC1)c1c2ncccc2ccc1
• Canonical SMILES: n1ccc(cc1)SCc1nc(nn1c1cccc2c1nccc2)C1CC1
• InChI: InChI=1S/C20H17N5S/c1-3-14-4-2-10-22-19(14)17(5-1)25-18(23-20(24-25)15-6-7-15)13-26-16-8-11-21-12-9-16/h1-5,8-12,15H,6-7,13H2
• InChIKey: GUUGTVSDRNCNRD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 8-{3-cyclopropyl-5-[(pyridin-4-ylsulfanyl)methyl]-1H-1,2,4-triazol-1-yl}quinoline
• IUPAC Traditional name: 8-{3-cyclopropyl-5-[(pyridin-4-ylsulfanyl)methyl]-1,2,4-triazol-1-yl}quinoline
• Synonyms: 8-{3-cyclopropyl-5-[(pyridin-4-ylthio)methyl]-1H-1,2,4-triazol-1-yl}quinoline

CALCULATED PROPERTIES

供应商提供(Chembridge)

• Log P: 3.16
• LOG S: -4.52
• Polar Surface Area: 56.49 Å^2
• Rotatable Bonds: 5
• H Acceptors: 4
• H Donor: 0

JChem

• Molar Refractivity: 104.2279 cm^3
• Polarizability: 41.477936 Å^3
• Polar Surface Area: 56.49 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 3.5697422
• LogD (pH = 7.4): 3.6764197
• Log P: 3.6780024