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

• ChemBase ID: 682073
• Molecular Formular: C18H16ClN5O
• Molecular Mass: 353.80554
• Monoisotopic Mass: 353.10433784
• SMILES: n1(c(=O)[nH]nc1CCc1nc2c([nH]1)cccc2)c1cc(ccc1C)Cl
• Canonical SMILES: Clc1ccc(c(c1)n1c(CCc2nc3c([nH]2)cccc3)n[nH]c1=O)C
• InChI: InChI=1S/C18H16ClN5O/c1-11-6-7-12(19)10-15(11)24-17(22-23-18(24)25)9-8-16-20-13-4-2-3-5-14(13)21-16/h2-7,10H,8-9H2,1H3,(H,20,21)(H,23,25)
• InChIKey: PAPSDXYZYKMZNY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.359584
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 3.2187047
• LogD (pH = 7.4): 3.8442297
• Log P: 3.8700194
• Molar Refractivity: 95.3447 cm^3
• Polarizability: 37.47521 Å^3
• Polar Surface Area: 73.38 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 4.15
• LOG S: -5.32
• Polar Surface Area: 79.36 Å^2
• Rotatable Bonds: 4