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

• ChemBase ID: 752327
• Molecular Formular: C14H17N3O4
• Molecular Mass: 291.30248
• Monoisotopic Mass: 291.12190604
• SMILES: n1(c(n[nH]c1=O)C(OC(C)C)C)c1cc2c(OCO2)cc1
• Canonical SMILES: CC(OC(c1n[nH]c(=O)n1c1ccc2c(c1)OCO2)C)C
• InChI: InChI=1S/C14H17N3O4/c1-8(2)21-9(3)13-15-16-14(18)17(13)10-4-5-11-12(6-10)20-7-19-11/h4-6,8-9H,7H2,1-3H3,(H,16,18)
• InChIKey: XNDPUCKSMDERHR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 8.7459345
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 2.1128073
• LogD (pH = 7.4): 2.095352
• Log P: 2.1130352
• Molar Refractivity: 73.7215 cm^3
• Polarizability: 28.774279 Å^3
• Polar Surface Area: 72.39 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 2.02
• LOG S: -3.05
• Polar Surface Area: 78.37 Å^2
• Rotatable Bonds: 4