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

• ChemBase ID: 474235
• Molecular Formular: C19H22N4O2S
• Molecular Mass: 370.46858
• Monoisotopic Mass: 370.14634696
• SMILES: n1(nc(nc1CSc1ncccc1)c1oc(cc1)C)[C@H]1[C@H](O)CCCC1
• Canonical SMILES: Cc1ccc(o1)c1nc(n(n1)[C@@H]1CCCC[C@H]1O)CSc1ccccn1
• InChI: InChI=1S/C19H22N4O2S/c1-13-9-10-16(25-13)19-21-17(12-26-18-8-4-5-11-20-18)23(22-19)14-6-2-3-7-15(14)24/h4-5,8-11,14-15,24H,2-3,6-7,12H2,1H3/t14-,15-/m1/s1
• InChIKey: SJXDPBUMDQEULM-HUUCEWRRSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.439781
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 3.4808764
• LogD (pH = 7.4): 3.4838388
• Log P: 3.4838767
• Molar Refractivity: 124.4656 cm^3
• Polarizability: 39.6346 Å^3
• Polar Surface Area: 76.97 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 2.77
• LOG S: -4.27
• Polar Surface Area: 76.97 Å^2
• Rotatable Bonds: 5