4-(2,5-dimethoxyphenyl)-3-[(propan-2-yloxy)methyl]-4,5-dihydro-1H-1,2,4-triazol-5-one

• ChemBase ID: 695266
• Molecular Formular: C14H19N3O4
• Molecular Mass: 293.31836
• Monoisotopic Mass: 293.1375561
• SMILES: n1(c2cc(ccc2OC)OC)c(=O)[nH]nc1COC(C)C
• Canonical SMILES: COc1ccc(cc1n1c(COC(C)C)n[nH]c1=O)OC
• InChI: InChI=1S/C14H19N3O4/c1-9(2)21-8-13-15-16-14(18)17(13)11-7-10(19-3)5-6-12(11)20-4/h5-7,9H,8H2,1-4H3,(H,16,18)
• InChIKey: KCQWXHWZPOYROU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(2,5-dimethoxyphenyl)-3-[(propan-2-yloxy)methyl]-4,5-dihydro-1H-1,2,4-triazol-5-one
• IUPAC Traditional name: 4-(2,5-dimethoxyphenyl)-5-(isopropoxymethyl)-2H-1,2,4-triazol-3-one
• Synonyms: 4-(2,5-dimethoxyphenyl)-5-(isopropoxymethyl)-2,4-dihydro-3H-1,2,4-triazol-3-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 8.788473
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 1.6054883
• LogD (pH = 7.4): 1.5896266
• Log P: 1.605695
• Molar Refractivity: 76.3871 cm^3
• Polarizability: 29.490416 Å^3
• Polar Surface Area: 72.39 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 2.15
• LOG S: -3.18
• Polar Surface Area: 78.37 Å^2
• Rotatable Bonds: 6