(1R,2R)-2-[5-(1H-imidazol-1-ylmethyl)-3-[(2-methoxyphenyl)methyl]-1H-1,2,4-triazol-1-yl]cyclohexan-1-ol

• ChemBase ID: 762510
• Molecular Formular: C20H25N5O2
• Molecular Mass: 367.4448
• Monoisotopic Mass: 367.20082507
• SMILES: n1(c(nc(n1)Cc1c(OC)cccc1)Cn1cncc1)[C@H]1[C@H](O)CCCC1
• Canonical SMILES: COc1ccccc1Cc1nn(c(n1)Cn1cncc1)[C@@H]1CCCC[C@H]1O
• InChI: InChI=1S/C20H25N5O2/c1-27-18-9-5-2-6-15(18)12-19-22-20(13-24-11-10-21-14-24)25(23-19)16-7-3-4-8-17(16)26/h2,5-6,9-11,14,16-17,26H,3-4,7-8,12-13H2,1H3/t16-,17-/m1/s1
• InChIKey: BBUXVMJIWWLXOZ-IAGOWNOFSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.442786
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 1.7424197
• LogD (pH = 7.4): 2.3150494
• Log P: 2.3822412
• Molar Refractivity: 114.1118 cm^3
• Polarizability: 39.16344 Å^3
• Polar Surface Area: 77.99 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: 1.54
• LOG S: -3.19
• Polar Surface Area: 77.99 Å^2
• Rotatable Bonds: 6