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

• ChemBase ID: 457951
• Molecular Formular: C18H15N5O3
• Molecular Mass: 349.3434
• Monoisotopic Mass: 349.11748937
• SMILES: n1(c(=O)[nH]nc1CCc1nc2c([nH]1)cccc2)c1cc2c(OCO2)cc1
• Canonical SMILES: O=c1[nH]nc(n1c1ccc2c(c1)OCO2)CCc1nc2c([nH]1)cccc2
• InChI: InChI=1S/C18H15N5O3/c24-18-22-21-17(8-7-16-19-12-3-1-2-4-13(12)20-16)23(18)11-5-6-14-15(9-11)26-10-25-14/h1-6,9H,7-8,10H2,(H,19,20)(H,22,24)
• InChIKey: LKMGYKIVWKRERV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.360165
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 1.724472
• LogD (pH = 7.4): 2.3500028
• Log P: 2.3757868
• Molar Refractivity: 91.2656 cm^3
• Polarizability: 36.32192 Å^3
• Polar Surface Area: 91.84 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 2.5
• LOG S: -3.88
• Polar Surface Area: 97.82 Å^2
• Rotatable Bonds: 4