4-(3-methylphenyl)-3-(1H-pyrazol-1-ylmethyl)-4,5-dihydro-1H-1,2,4-triazol-5-one

• ChemBase ID: 717684
• Molecular Formular: C13H13N5O
• Molecular Mass: 255.27522
• Monoisotopic Mass: 255.11201006
• SMILES: n1(c(n[nH]c1=O)Cn1nccc1)c1cc(ccc1)C
• Canonical SMILES: Cc1cccc(c1)n1c(=O)[nH]nc1Cn1cccn1
• InChI: InChI=1S/C13H13N5O/c1-10-4-2-5-11(8-10)18-12(15-16-13(18)19)9-17-7-3-6-14-17/h2-8H,9H2,1H3,(H,16,19)
• InChIKey: PCYJWIAAWSUUND-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(3-methylphenyl)-3-(1H-pyrazol-1-ylmethyl)-4,5-dihydro-1H-1,2,4-triazol-5-one
• IUPAC Traditional name: 4-(3-methylphenyl)-5-(pyrazol-1-ylmethyl)-2H-1,2,4-triazol-3-one
• Synonyms: 4-(3-methylphenyl)-5-(1H-pyrazol-1-ylmethyl)-2,4-dihydro-3H-1,2,4-triazol-3-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 8.883943
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.9373509
• LogD (pH = 7.4): 1.9246789
• Log P: 1.9376324
• Molar Refractivity: 81.2834 cm^3
• Polarizability: 26.359358 Å^3
• Polar Surface Area: 62.52 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 1.91
• LOG S: -2.69
• Polar Surface Area: 68.5 Å^2
• Rotatable Bonds: 3