(R)-cyclohexyl({3-[2-(methylsulfanyl)ethyl]-1-(pyridin-2-yl)-1H-1,2,4-triazol-5-yl})methanol

• ChemBase ID: 768967
• Molecular Formular: C17H24N4OS
• Molecular Mass: 332.46366
• Monoisotopic Mass: 332.16708241
• SMILES: c1(n(nc(n1)CCSC)c1ncccc1)[C@@H](C1CCCCC1)O
• Canonical SMILES: CSCCc1nn(c(n1)[C@@H](C1CCCCC1)O)c1ccccn1
• InChI: InChI=1S/C17H24N4OS/c1-23-12-10-14-19-17(16(22)13-7-3-2-4-8-13)21(20-14)15-9-5-6-11-18-15/h5-6,9,11,13,16,22H,2-4,7-8,10,12H2,1H3/t16-/m1/s1
• InChIKey: NWYXBMMAJFLLBY-MRXNPFEDSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (R)-cyclohexyl({3-[2-(methylsulfanyl)ethyl]-1-(pyridin-2-yl)-1H-1,2,4-triazol-5-yl})methanol
• IUPAC Traditional name: (R)-cyclohexyl({5-[2-(methylsulfanyl)ethyl]-2-(pyridin-2-yl)-1,2,4-triazol-3-yl})methanol
• Synonyms: (R)-cyclohexyl{3-[2-(methylthio)ethyl]-1-pyridin-2-yl-1H-1,2,4-triazol-5-yl}methanol

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.135473
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 3.795718
• LogD (pH = 7.4): 3.7957458
• Log P: 3.795747
• Molar Refractivity: 95.0892 cm^3
• Polarizability: 36.240284 Å^3
• Polar Surface Area: 63.83 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: 2.82
• LOG S: -4.03
• Polar Surface Area: 63.83 Å^2
• Rotatable Bonds: 6