4-(4-methoxy-2-methylphenyl)-3-[1-(propan-2-yloxy)ethyl]-4,5-dihydro-1H-1,2,4-triazol-5-one

• ChemBase ID: 827305
• Molecular Formular: C15H21N3O3
• Molecular Mass: 291.34554
• Monoisotopic Mass: 291.15829155
• SMILES: n1(c(n[nH]c1=O)C(OC(C)C)C)c1c(cc(cc1)OC)C
• Canonical SMILES: COc1ccc(c(c1)C)n1c(=O)[nH]nc1C(OC(C)C)C
• InChI: InChI=1S/C15H21N3O3/c1-9(2)21-11(4)14-16-17-15(19)18(14)13-7-6-12(20-5)8-10(13)3/h6-9,11H,1-5H3,(H,17,19)
• InChIKey: XHKPOTIEKFQDPP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(4-methoxy-2-methylphenyl)-3-[1-(propan-2-yloxy)ethyl]-4,5-dihydro-1H-1,2,4-triazol-5-one
• IUPAC Traditional name: 5-(1-isopropoxyethyl)-4-(4-methoxy-2-methylphenyl)-2H-1,2,4-triazol-3-one
• Synonyms: 5-(1-isopropoxyethyl)-4-(4-methoxy-2-methylphenyl)-2,4-dihydro-3H-1,2,4-triazol-3-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 8.745887
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.845324
• LogD (pH = 7.4): 2.8278666
• Log P: 2.845552
• Molar Refractivity: 79.459 cm^3
• Polarizability: 30.539717 Å^3
• Polar Surface Area: 63.16 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.87
• LOG S: -3.78
• Polar Surface Area: 69.14 Å^2
• Rotatable Bonds: 5