4-(3,4-dimethylphenyl)-3-(1H-pyrazol-5-yl)-4,5-dihydro-1H-1,2,4-triazol-5-one

• ChemBase ID: 632741
• Molecular Formular: C13H13N5O
• Molecular Mass: 255.27522
• Monoisotopic Mass: 255.11201006
• SMILES: n1(c(n[nH]c1=O)c1[nH]ncc1)c1cc(c(cc1)C)C
• Canonical SMILES: Cc1ccc(cc1C)n1c(=O)[nH]nc1c1ccn[nH]1
• InChI: InChI=1S/C13H13N5O/c1-8-3-4-10(7-9(8)2)18-12(16-17-13(18)19)11-5-6-14-15-11/h3-7H,1-2H3,(H,14,15)(H,17,19)
• InChIKey: MPGCJCJKKFIUNB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 8.782979
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 2.4267328
• LogD (pH = 7.4): 2.4101348
• Log P: 2.4269783
• Molar Refractivity: 72.1577 cm^3
• Polarizability: 26.273497 Å^3
• Polar Surface Area: 73.38 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 2.88
• LOG S: -3.52
• Polar Surface Area: 79.36 Å^2
• Rotatable Bonds: 2