3-benzyl-5-[4-methoxy-3-(methoxymethyl)phenyl]-1H-1,2,4-triazole

• ChemBase ID: 471144
• Molecular Formular: C18H19N3O2
• Molecular Mass: 309.36236
• Monoisotopic Mass: 309.14772686
• SMILES: n1c([nH]nc1Cc1ccccc1)c1cc(c(cc1)OC)COC
• Canonical SMILES: COCc1cc(ccc1OC)c1[nH]nc(n1)Cc1ccccc1
• InChI: InChI=1S/C18H19N3O2/c1-22-12-15-11-14(8-9-16(15)23-2)18-19-17(20-21-18)10-13-6-4-3-5-7-13/h3-9,11H,10,12H2,1-2H3,(H,19,20,21)
• InChIKey: SGVHASKKIPKACT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-benzyl-5-[4-methoxy-3-(methoxymethyl)phenyl]-1H-1,2,4-triazole
• IUPAC Traditional name: 3-benzyl-5-[4-methoxy-3-(methoxymethyl)phenyl]-1H-1,2,4-triazole
• Synonyms: 3-benzyl-5-[4-methoxy-3-(methoxymethyl)phenyl]-1H-1,2,4-triazole

CALCULATED PROPERTIES

JChem

• Acid pKa: 8.081569
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 3.621811
• LogD (pH = 7.4): 3.5433965
• Log P: 3.6229928
• Molar Refractivity: 101.3977 cm^3
• Polarizability: 34.761993 Å^3
• Polar Surface Area: 60.03 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 3.46
• LOG S: -4.41
• Polar Surface Area: 60.03 Å^2
• Rotatable Bonds: 6