2-{3-[(4-methoxyphenyl)methyl]-5-[4-(4H-1,2,4-triazol-4-yl)phenyl]-1H-1,2,4-triazol-1-yl}ethan-1-ol

• ChemBase ID: 422031
• Molecular Formular: C20H20N6O2
• Molecular Mass: 376.4118
• Monoisotopic Mass: 376.16477391
• SMILES: n1c(n(nc1Cc1ccc(cc1)OC)CCO)c1ccc(n2cnnc2)cc1
• Canonical SMILES: OCCn1nc(nc1c1ccc(cc1)n1cnnc1)Cc1ccc(cc1)OC
• InChI: InChI=1S/C20H20N6O2/c1-28-18-8-2-15(3-9-18)12-19-23-20(26(24-19)10-11-27)16-4-6-17(7-5-16)25-13-21-22-14-25/h2-9,13-14,27H,10-12H2,1H3
• InChIKey: LXFJTVFWQGBCER-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{3-[(4-methoxyphenyl)methyl]-5-[4-(4H-1,2,4-triazol-4-yl)phenyl]-1H-1,2,4-triazol-1-yl}ethan-1-ol
• IUPAC Traditional name: 2-{3-[(4-methoxyphenyl)methyl]-5-[4-(1,2,4-triazol-4-yl)phenyl]-1,2,4-triazol-1-yl}ethanol
• Synonyms: 2-{3-(4-methoxybenzyl)-5-[4-(4H-1,2,4-triazol-4-yl)phenyl]-1H-1,2,4-triazol-1-yl}ethanol

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.3847275
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 1.7442217
• LogD (pH = 7.4): 1.7444147
• Log P: 1.7444172
• Molar Refractivity: 139.5035 cm^3
• Polarizability: 40.812828 Å^3
• Polar Surface Area: 90.88 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 2.0
• LOG S: -3.65
• Polar Surface Area: 90.88 Å^2
• Rotatable Bonds: 7