4-(2H-1,3-benzodioxol-5-yl)-3-(methoxymethyl)-1-[2-oxo-2-(pyrrolidin-1-yl)ethyl]-4,5-dihydro-1H-1,2,4-triazol-5-one

• ChemBase ID: 491011
• Molecular Formular: C17H20N4O5
• Molecular Mass: 360.3645
• Monoisotopic Mass: 360.14336976
• SMILES: n1(c(=O)n(nc1COC)CC(=O)N1CCCC1)c1cc2c(OCO2)cc1
• Canonical SMILES: COCc1nn(c(=O)n1c1ccc2c(c1)OCO2)CC(=O)N1CCCC1
• InChI: InChI=1S/C17H20N4O5/c1-24-10-15-18-20(9-16(22)19-6-2-3-7-19)17(23)21(15)12-4-5-13-14(8-12)26-11-25-13/h4-5,8H,2-3,6-7,9-11H2,1H3
• InChIKey: LTGFBWLXQAGGMB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(2H-1,3-benzodioxol-5-yl)-3-(methoxymethyl)-1-[2-oxo-2-(pyrrolidin-1-yl)ethyl]-4,5-dihydro-1H-1,2,4-triazol-5-one
• IUPAC Traditional name: 4-(2H-1,3-benzodioxol-5-yl)-5-(methoxymethyl)-2-[2-oxo-2-(pyrrolidin-1-yl)ethyl]-1,2,4-triazol-3-one
• Synonyms: 4-(1,3-benzodioxol-5-yl)-5-(methoxymethyl)-2-[2-oxo-2-(1-pyrrolidinyl)ethyl]-2,4-dihydro-3H-1,2,4-triazol-3-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.576097
• H Acceptors: 6
• H Donor: 0
• LogD (pH = 5.5): 0.51875436
• LogD (pH = 7.4): 0.51875436
• Log P: 0.51875436
• Molar Refractivity: 90.1981 cm^3
• Polarizability: 34.835384 Å^3
• Polar Surface Area: 83.91 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 0
• Log P: -0.32
• LOG S: -2.86
• Polar Surface Area: 87.82 Å^2
• Rotatable Bonds: 5