1-[1-(2-hydroxyethyl)-3-[(4-methoxyphenyl)methyl]-1H-1,2,4-triazol-5-yl]-2-methylpropan-1-ol

• ChemBase ID: 364182
• Molecular Formular: C16H23N3O3
• Molecular Mass: 305.37212
• Monoisotopic Mass: 305.17394161
• SMILES: c1(nc(nn1CCO)Cc1ccc(cc1)OC)C(C(C)C)O
• Canonical SMILES: OCCn1nc(nc1C(C(C)C)O)Cc1ccc(cc1)OC
• InChI: InChI=1S/C16H23N3O3/c1-11(2)15(21)16-17-14(18-19(16)8-9-20)10-12-4-6-13(22-3)7-5-12/h4-7,11,15,20-21H,8-10H2,1-3H3
• InChIKey: FQBRZVNISZEISP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[1-(2-hydroxyethyl)-3-[(4-methoxyphenyl)methyl]-1H-1,2,4-triazol-5-yl]-2-methylpropan-1-ol
• IUPAC Traditional name: 1-[2-(2-hydroxyethyl)-5-[(4-methoxyphenyl)methyl]-1,2,4-triazol-3-yl]-2-methylpropan-1-ol
• Synonyms: 1-[1-(2-hydroxyethyl)-3-(4-methoxybenzyl)-1H-1,2,4-triazol-5-yl]-2-methylpropan-1-ol

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.199567
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 1.9073936
• LogD (pH = 7.4): 1.9074032
• Log P: 1.9074041
• Molar Refractivity: 95.8697 cm^3
• Polarizability: 32.34466 Å^3
• Polar Surface Area: 80.4 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 1.14
• LOG S: -2.4
• Polar Surface Area: 80.4 Å^2
• Rotatable Bonds: 7