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

• ChemBase ID: 566629
• Molecular Formular: C13H13N5O
• Molecular Mass: 255.27522
• Monoisotopic Mass: 255.11201006
• SMILES: n1(c(n[nH]c1=O)Cn1nccc1)Cc1ccccc1
• Canonical SMILES: O=c1[nH]nc(n1Cc1ccccc1)Cn1cccn1
• InChI: InChI=1S/C13H13N5O/c19-13-16-15-12(10-17-8-4-7-14-17)18(13)9-11-5-2-1-3-6-11/h1-8H,9-10H2,(H,16,19)
• InChIKey: MLHLQDYMVRTXAF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.752221
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.4905877
• LogD (pH = 7.4): 1.4889436
• Log P: 1.4907256
• Molar Refractivity: 81.0772 cm^3
• Polarizability: 26.449074 Å^3
• Polar Surface Area: 62.52 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 1.43
• LOG S: -2.29
• Polar Surface Area: 68.5 Å^2
• Rotatable Bonds: 4