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

• ChemBase ID: 747673
• Molecular Formular: C21H24N4O2
• Molecular Mass: 364.44086
• Monoisotopic Mass: 364.18992603
• SMILES: n1(c(nc(n1)Cc1ccc(cc1)OC)c1ncccc1)[C@H]1[C@H](O)CCCC1
• Canonical SMILES: COc1ccc(cc1)Cc1nn(c(n1)c1ccccn1)[C@@H]1CCCC[C@H]1O
• InChI: InChI=1S/C21H24N4O2/c1-27-16-11-9-15(10-12-16)14-20-23-21(17-6-4-5-13-22-17)25(24-20)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: ZUQCZJDKNOUXHP-RTBURBONSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.438976
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 3.644899
• LogD (pH = 7.4): 3.6449058
• Log P: 3.6449058
• Molar Refractivity: 124.8934 cm^3
• Polarizability: 40.363346 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: 2.93
• LOG S: -4.36
• Polar Surface Area: 73.06 Å^2
• Rotatable Bonds: 5