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

• ChemBase ID: 793003
• Molecular Formular: C17H14ClN5O
• Molecular Mass: 339.77896
• Monoisotopic Mass: 339.08868777
• SMILES: n1(c(=O)[nH]nc1CCc1nc2c([nH]1)cccc2)c1c(Cl)cccc1
• Canonical SMILES: Clc1ccccc1n1c(CCc2nc3c([nH]2)cccc3)n[nH]c1=O
• InChI: InChI=1S/C17H14ClN5O/c18-11-5-1-4-8-14(11)23-16(21-22-17(23)24)10-9-15-19-12-6-2-3-7-13(12)20-15/h1-8H,9-10H2,(H,19,20)(H,22,24)
• InChIKey: GYUCCZVGXURWHS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• LogD (pH = 7.4): 3.3307729
• Log P: 3.356598
• Molar Refractivity: 90.3035 cm^3
• Polarizability: 35.72982 Å^3
• Polar Surface Area: 73.38 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true
• Acid pKa: 9.356096
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 2.7052827

供应商提供(Chembridge)

• Log P: 3.65
• LOG S: -4.79
• Polar Surface Area: 79.36 Å^2
• Rotatable Bonds: 4
• H Acceptors: 3
• H Donor: 2