2-[1-(2-hydroxyethyl)-5-(2,3,4-trimethoxyphenyl)-1H-1,2,4-triazol-3-yl]acetamide

• ChemBase ID: 321978
• Molecular Formular: C15H20N4O5
• Molecular Mass: 336.3431
• Monoisotopic Mass: 336.14336976
• SMILES: c1(c2c(c(c(cc2)OC)OC)OC)nc(nn1CCO)CC(=O)N
• Canonical SMILES: OCCn1nc(nc1c1ccc(c(c1OC)OC)OC)CC(=O)N
• InChI: InChI=1S/C15H20N4O5/c1-22-10-5-4-9(13(23-2)14(10)24-3)15-17-12(8-11(16)21)18-19(15)6-7-20/h4-5,20H,6-8H2,1-3H3,(H2,16,21)
• InChIKey: ONCPMJGZOMEJGZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[1-(2-hydroxyethyl)-5-(2,3,4-trimethoxyphenyl)-1H-1,2,4-triazol-3-yl]acetamide
• IUPAC Traditional name: 2-[1-(2-hydroxyethyl)-5-(2,3,4-trimethoxyphenyl)-1,2,4-triazol-3-yl]acetamide
• Synonyms: 2-[1-(2-hydroxyethyl)-5-(2,3,4-trimethoxyphenyl)-1H-1,2,4-triazol-3-yl]acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.992347
• H Acceptors: 7
• H Donor: 2
• LogD (pH = 5.5): -0.0031647133
• LogD (pH = 7.4): -0.003152964
• Log P: -0.0031528054
• Molar Refractivity: 107.7097 cm^3
• Polarizability: 33.279644 Å^3
• Polar Surface Area: 121.72 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 2
• Log P: -0.35
• LOG S: -2.66
• Polar Surface Area: 121.72 Å^2
• Rotatable Bonds: 8