(1R,2R)-2-{5-[(3-methoxyphenyl)methyl]-3-(pyridin-4-yl)-1H-1,2,4-triazol-1-yl}cyclohexan-1-ol

• ChemBase ID: 351458
• Molecular Formular: C21H24N4O2
• Molecular Mass: 364.44086
• Monoisotopic Mass: 364.18992603
• SMILES: n1(nc(nc1Cc1cc(OC)ccc1)c1ccncc1)[C@H]1[C@H](O)CCCC1
• Canonical SMILES: COc1cccc(c1)Cc1nc(nn1[C@@H]1CCCC[C@H]1O)c1ccncc1
• InChI: InChI=1S/C21H24N4O2/c1-27-17-6-4-5-15(13-17)14-20-23-21(16-9-11-22-12-10-16)24-25(20)18-7-2-3-8-19(18)26/h4-6,9-13,18-19,26H,2-3,7-8,14H2,1H3/t18-,19-/m1/s1
• InChIKey: AQGHDVCSYFKYBD-RTBURBONSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.443801
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 3.2565637
• LogD (pH = 7.4): 3.2577772
• Log P: 3.2577927
• Molar Refractivity: 125.3912 cm^3
• Polarizability: 40.362476 Å^3
• Polar Surface Area: 73.06 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: 2.75
• LOG S: -4.21
• Polar Surface Area: 73.06 Å^2
• Rotatable Bonds: 5