3-(4-methyl-1H-imidazol-5-yl)-4-(naphthalen-1-yl)-4,5-dihydro-1H-1,2,4-triazol-5-one

• ChemBase ID: 318011
• Molecular Formular: C16H13N5O
• Molecular Mass: 291.30732
• Monoisotopic Mass: 291.11201006
• SMILES: c1(n(c(=O)[nH]n1)c1c2c(ccc1)cccc2)c1c(nc[nH]1)C
• Canonical SMILES: Cc1nc[nH]c1c1n[nH]c(=O)n1c1cccc2c1cccc2
• InChI: InChI=1S/C16H13N5O/c1-10-14(18-9-17-10)15-19-20-16(22)21(15)13-8-4-6-11-5-2-3-7-12(11)13/h2-9H,1H3,(H,17,18)(H,20,22)
• InChIKey: ZABPSQOTYJJJBK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(4-methyl-1H-imidazol-5-yl)-4-(naphthalen-1-yl)-4,5-dihydro-1H-1,2,4-triazol-5-one
• IUPAC Traditional name: 5-(5-methyl-3H-imidazol-4-yl)-4-(naphthalen-1-yl)-2H-1,2,4-triazol-3-one
• Synonyms: 5-(4-methyl-1H-imidazol-5-yl)-4-(1-naphthyl)-2,4-dihydro-3H-1,2,4-triazol-3-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.189995
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 2.0951989
• LogD (pH = 7.4): 2.0918362
• Log P: 2.0983286
• Molar Refractivity: 82.3844 cm^3
• Polarizability: 32.00329 Å^3
• Polar Surface Area: 73.38 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 2.81
• LOG S: -3.72
• Polar Surface Area: 79.36 Å^2
• Rotatable Bonds: 2