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

• ChemBase ID: 666013
• Molecular Formular: C18H17N5O
• Molecular Mass: 319.36048
• Monoisotopic Mass: 319.14331019
• SMILES: n1(c(=O)[nH]nc1CCc1nc2c([nH]1)cccc2)Cc1ccccc1
• Canonical SMILES: O=c1[nH]nc(n1Cc1ccccc1)CCc1nc2c([nH]1)cccc2
• InChI: InChI=1S/C18H17N5O/c24-18-22-21-17(23(18)12-13-6-2-1-3-7-13)11-10-16-19-14-8-4-5-9-15(14)20-16/h1-9H,10-12H2,(H,19,20)(H,22,24)
• InChIKey: GSJHTGBCXKJWQB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.226885
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 2.1677384
• LogD (pH = 7.4): 2.797071
• Log P: 2.819068
• Molar Refractivity: 90.3337 cm^3
• Polarizability: 35.710983 Å^3
• Polar Surface Area: 73.38 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 2.96
• LOG S: -4.06
• Polar Surface Area: 79.36 Å^2
• Rotatable Bonds: 5