(1R,2R)-2-[3-(2-methoxyethyl)-5-[(pyridin-2-ylsulfanyl)methyl]-1H-1,2,4-triazol-1-yl]cyclohexan-1-ol

• ChemBase ID: 642203
• Molecular Formular: C17H24N4O2S
• Molecular Mass: 348.46306
• Monoisotopic Mass: 348.16199703
• SMILES: n1(c(nc(n1)CCOC)CSc1ncccc1)[C@H]1[C@H](O)CCCC1
• Canonical SMILES: COCCc1nn(c(n1)CSc1ccccn1)[C@@H]1CCCC[C@H]1O
• InChI: InChI=1S/C17H24N4O2S/c1-23-11-9-15-19-16(12-24-17-8-4-5-10-18-17)21(20-15)13-6-2-3-7-14(13)22/h4-5,8,10,13-14,22H,2-3,6-7,9,11-12H2,1H3/t13-,14-/m1/s1
• InChIKey: LEVKDIDITDJOHG-ZIAGYGMSSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1R,2R)-2-[3-(2-methoxyethyl)-5-[(pyridin-2-ylsulfanyl)methyl]-1H-1,2,4-triazol-1-yl]cyclohexan-1-ol
• IUPAC Traditional name: (1R,2R)-2-[3-(2-methoxyethyl)-5-[(pyridin-2-ylsulfanyl)methyl]-1,2,4-triazol-1-yl]cyclohexan-1-ol
• Synonyms: (1R*,2R*)-2-{3-(2-methoxyethyl)-5-[(pyridin-2-ylthio)methyl]-1H-1,2,4-triazol-1-yl}cyclohexanol

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.442043
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 2.3865974
• LogD (pH = 7.4): 2.3895884
• Log P: 2.3896267
• Molar Refractivity: 107.2911 cm^3
• Polarizability: 36.862595 Å^3
• Polar Surface Area: 73.06 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 1.34
• LOG S: -2.88
• Polar Surface Area: 73.06 Å^2
• Rotatable Bonds: 7