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

• ChemBase ID: 613334
• Molecular Formular: C21H24N4O2
• Molecular Mass: 364.44086
• Monoisotopic Mass: 364.18992603
• SMILES: n1(nc(nc1CCOc1ccccc1)c1ccncc1)[C@H]1[C@H](O)CCCC1
• Canonical SMILES: O[C@@H]1CCCC[C@H]1n1nc(nc1CCOc1ccccc1)c1ccncc1
• InChI: InChI=1S/C21H24N4O2/c26-19-9-5-4-8-18(19)25-20(12-15-27-17-6-2-1-3-7-17)23-21(24-25)16-10-13-22-14-11-16/h1-3,6-7,10-11,13-14,18-19,26H,4-5,8-9,12,15H2/t18-,19-/m1/s1
• InChIKey: KMDYKNLESWRVNM-RTBURBONSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1R,2R)-2-[5-(2-phenoxyethyl)-3-(pyridin-4-yl)-1H-1,2,4-triazol-1-yl]cyclohexan-1-ol
• IUPAC Traditional name: (1R,2R)-2-[5-(2-phenoxyethyl)-3-(pyridin-4-yl)-1,2,4-triazol-1-yl]cyclohexan-1-ol
• Synonyms: (1R*,2R*)-2-[5-(2-phenoxyethyl)-3-pyridin-4-yl-1H-1,2,4-triazol-1-yl]cyclohexanol

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.444009
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 3.3254397
• LogD (pH = 7.4): 3.3266637
• Log P: 3.3266795
• Molar Refractivity: 124.8676 cm^3
• Polarizability: 40.36618 Å^3
• Polar Surface Area: 73.06 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 2.98
• LOG S: -4.4
• Polar Surface Area: 73.06 Å^2
• Rotatable Bonds: 6