4-(2H-1,3-benzodioxol-5-yl)-3-(2-phenylethyl)-4,5-dihydro-1H-1,2,4-triazol-5-one

• ChemBase ID: 550983
• Molecular Formular: C17H15N3O3
• Molecular Mass: 309.3193
• Monoisotopic Mass: 309.11134136
• SMILES: n1(c(=O)[nH]nc1CCc1ccccc1)c1cc2c(OCO2)cc1
• Canonical SMILES: O=c1[nH]nc(n1c1ccc2c(c1)OCO2)CCc1ccccc1
• InChI: InChI=1S/C17H15N3O3/c21-17-19-18-16(9-6-12-4-2-1-3-5-12)20(17)13-7-8-14-15(10-13)23-11-22-14/h1-5,7-8,10H,6,9,11H2,(H,19,21)
• InChIKey: JJNMSFRVGFNVMH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(2H-1,3-benzodioxol-5-yl)-3-(2-phenylethyl)-4,5-dihydro-1H-1,2,4-triazol-5-one
• IUPAC Traditional name: 4-(2H-1,3-benzodioxol-5-yl)-5-(2-phenylethyl)-2H-1,2,4-triazol-3-one
• Synonyms: 4-(1,3-benzodioxol-5-yl)-5-(2-phenylethyl)-2,4-dihydro-3H-1,2,4-triazol-3-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.375245
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 3.2238646
• LogD (pH = 7.4): 3.21969
• Log P: 3.223918
• Molar Refractivity: 82.9297 cm^3
• Polarizability: 32.01524 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: 3.31
• LOG S: -4.28
• Polar Surface Area: 69.14 Å^2
• Rotatable Bonds: 4