4-(prop-2-en-1-yl)-3-[2-(1H-pyrazol-1-yl)ethyl]-4,5-dihydro-1H-1,2,4-triazol-5-one

• ChemBase ID: 473388
• Molecular Formular: C10H13N5O
• Molecular Mass: 219.24312
• Monoisotopic Mass: 219.11201006
• SMILES: n1(c(=O)[nH]nc1CCn1nccc1)CC=C
• Canonical SMILES: C=CCn1c(n[nH]c1=O)CCn1cccn1
• InChI: InChI=1S/C10H13N5O/c1-2-6-15-9(12-13-10(15)16)4-8-14-7-3-5-11-14/h2-3,5,7H,1,4,6,8H2,(H,13,16)
• InChIKey: RTWLRFIREVNCCU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(prop-2-en-1-yl)-3-[2-(1H-pyrazol-1-yl)ethyl]-4,5-dihydro-1H-1,2,4-triazol-5-one
• IUPAC Traditional name: 4-(prop-2-en-1-yl)-5-[2-(pyrazol-1-yl)ethyl]-2H-1,2,4-triazol-3-one
• Synonyms: 4-allyl-5-[2-(1H-pyrazol-1-yl)ethyl]-2,4-dihydro-3H-1,2,4-triazol-3-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.505398
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.734377
• LogD (pH = 7.4): 0.73419845
• Log P: 0.73451513
• Molar Refractivity: 70.3267 cm^3
• Polarizability: 22.085096 Å^3
• Polar Surface Area: 62.52 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 0.54
• LOG S: -1.26
• Polar Surface Area: 68.5 Å^2
• Rotatable Bonds: 5