(1s,4s)-4-[3-(oxolan-3-yl)-1H-1,2,4-triazol-5-yl]cyclohexan-1-ol

• ChemBase ID: 324533
• Molecular Formular: C12H19N3O2
• Molecular Mass: 237.29816
• Monoisotopic Mass: 237.14772686
• SMILES: n1c(n[nH]c1[C@@H]1CC[C@@H](CC1)O)C1COCC1
• Canonical SMILES: O[C@@H]1CC[C@@H](CC1)c1[nH]nc(n1)C1COCC1
• InChI: InChI=1S/C12H19N3O2/c16-10-3-1-8(2-4-10)11-13-12(15-14-11)9-5-6-17-7-9/h8-10,16H,1-7H2,(H,13,14,15)/t8-,9?,10+
• InChIKey: MLFWNNHVMHKSKR-NSSRYZTPSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1s,4s)-4-[3-(oxolan-3-yl)-1H-1,2,4-triazol-5-yl]cyclohexan-1-ol
• IUPAC Traditional name: (1s,4s)-4-[5-(oxolan-3-yl)-2H-1,2,4-triazol-3-yl]cyclohexan-1-ol
• Synonyms: cis-4-[3-(tetrahydrofuran-3-yl)-1H-1,2,4-triazol-5-yl]cyclohexanol

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.458382
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.0196354
• LogD (pH = 7.4): 1.0164081
• Log P: 1.0200866
• Molar Refractivity: 64.852 cm^3
• Polarizability: 24.402943 Å^3
• Polar Surface Area: 71.03 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: -0.35
• LOG S: -0.63
• Polar Surface Area: 71.03 Å^2
• Rotatable Bonds: 2