2-[3-(3-methoxyphenoxymethyl)-5-[(1R,2R)-2-phenylcyclopropyl]-1H-1,2,4-triazol-1-yl]ethan-1-ol

• ChemBase ID: 373040
• Molecular Formular: C21H23N3O3
• Molecular Mass: 365.42562
• Monoisotopic Mass: 365.17394161
• SMILES: c1([C@H]2[C@@H](C2)c2ccccc2)nc(nn1CCO)COc1cc(OC)ccc1
• Canonical SMILES: OCCn1nc(nc1[C@@H]1C[C@H]1c1ccccc1)COc1cccc(c1)OC
• InChI: InChI=1S/C21H23N3O3/c1-26-16-8-5-9-17(12-16)27-14-20-22-21(24(23-20)10-11-25)19-13-18(19)15-6-3-2-4-7-15/h2-9,12,18-19,25H,10-11,13-14H2,1H3/t18-,19+/m0/s1
• InChIKey: ISEPRUVEKSHVML-RBUKOAKNSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[3-(3-methoxyphenoxymethyl)-5-[(1R,2R)-2-phenylcyclopropyl]-1H-1,2,4-triazol-1-yl]ethan-1-ol
• IUPAC Traditional name: 2-[3-(3-methoxyphenoxymethyl)-5-[(1R,2R)-2-phenylcyclopropyl]-1,2,4-triazol-1-yl]ethanol
• Synonyms: 2-{3-[(3-methoxyphenoxy)methyl]-5-[(1R*,2R*)-2-phenylcyclopropyl]-1H-1,2,4-triazol-1-yl}ethanol

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.383902
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 3.1734893
• LogD (pH = 7.4): 3.1735444
• Log P: 3.1735451
• Molar Refractivity: 113.961 cm^3
• Polarizability: 39.338177 Å^3
• Polar Surface Area: 69.4 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 2.3
• LOG S: -3.83
• Polar Surface Area: 69.4 Å^2
• Rotatable Bonds: 8